2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide

C159H206F3N17O12 — CID 90826534

IUPAC2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C52H76N4O3.C42H60N4O2.C30H27NO5.C29H38F3N5O2.C6H5N3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-20-8-17-27(35-2)26(18-20)31-30(34)29(28(33)23-6-4-3-5-7-23)36-25-15-11-22(12-16-25)19-21-9-13-24(32)14-10-21;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-2-4-6-5(3-1)7-9-8-6/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;3-18,29,32H,19H2,1-2H3,(H,31,34);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);1-4H,(H,7,8,9)
InChIKeyHWBZLRHDACEAMQ-UHFFFAOYSA-N
MW2604.50 g/mol
LogP38.85
Rot. Bonds55

About 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide

2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide (PubChem CID 90826534) has the molecular formula C159H206F3N17O12 and a molecular weight of 2604.50 g/mol. Its IUPAC name is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide
PubChem CID90826534
Molecular FormulaC159H206F3N17O12
Molecular Weight2604.50 g/mol
Exact Mass2602.60
IUPAC Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C52H76N4O3.C42H60N4O2.C30H27NO5.C29H38F3N5O2.C6H5N3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-20-8-17-27(35-2)26(18-20)31-30(34)29(28(33)23-6-4-3-5-7-23)36-25-15-11-22(12-16-25)19-21-9-13-24(32)14-10-21;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-2-4-6-5(3-1)7-9-8-6/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;3-18,29,32H,19H2,1-2H3,(H,31,34);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);1-4H,(H,7,8,9)
InChIKeyHWBZLRHDACEAMQ-UHFFFAOYSA-N
XLogP38.85
TPSA350.99 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.50
LogP ≤ 538.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide with MolForge

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Related Compounds

2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate
CID 91062654
N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide
CID 159825096

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide?
The IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide (CID 90826534) is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide.
What is the SMILES notation for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide?
The canonical SMILES for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide is CCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide?
The InChIKey is HWBZLRHDACEAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O3.C42H60N4O2.C30H27NO5.C29H38F3N5O2.C6H5N3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-20-8-17-27(35-2)26(18-20)31-30(34)29(28(33)23-6-4-3-5-7-23)36-25-15-11-22(12-16-25)19-21-9-13-24(32)14-10-21;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-2-4-6-5(3-1)7-9-8-6/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;3-18,29,32H,19H2,1-2H3,(H,31,34);9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide?
2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide has a molecular weight of 2604.50 g/mol, XLogP of 38.85, 55 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;2-[4-[(4-hydroxyphenyl)methyl]phenoxy]-N-(2-methoxy-5-methylphenyl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 90826534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).