2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide

C56H69F4N12O6+ — CID 136630730

IUPAC2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide
SMILESCOc1cc(O)c(-c2nnc(C(=O)NC3CCCC3)n2-c2ccc(N3CCN(Cn4nc(-c5cc(C(C)C)c(OC)cc5O)[n+](-c5ccc(CN6CCN(C)CC6)c(F)c5)c4C(=O)NCC(F)(F)F)CC3)cc2)cc1C(C)C
InChIInChI=1S/C56H68F4N12O6/c1-34(2)41-27-43(46(73)29-48(41)77-6)50-63-64-52(53(75)62-37-10-8-9-11-37)71(50)39-16-14-38(15-17-39)69-24-22-68(23-25-69)33-70-55(54(76)61-32-56(58,59)60)72(51(65-70)44-28-42(35(3)4)49(78-7)30-47(44)74)40-13-12-36(45(57)26-40)31-67-20-18-66(5)19-21-67/h12-17,26-30,34-35,37H,8-11,18-25,31-33H2,1-7H3,(H3-,61,62,63,65,73,74,75,76)/p+1
InChIKeyMSJSXMFQLGVKEW-UHFFFAOYSA-O
MW1082.24 g/mol
LogP7.38
Rot. Bonds17

About 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide

2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide (PubChem CID 136630730) has the molecular formula C56H69F4N12O6+ and a molecular weight of 1082.24 g/mol. Its IUPAC name is 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide
PubChem CID136630730
Molecular FormulaC56H69F4N12O6+
Molecular Weight1082.24 g/mol
Exact Mass1081.54
IUPAC Name2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide
SMILESCOc1cc(O)c(-c2nnc(C(=O)NC3CCCC3)n2-c2ccc(N3CCN(Cn4nc(-c5cc(C(C)C)c(OC)cc5O)[n+](-c5ccc(CN6CCN(C)CC6)c(F)c5)c4C(=O)NCC(F)(F)F)CC3)cc2)cc1C(C)C
InChIInChI=1S/C56H68F4N12O6/c1-34(2)41-27-43(46(73)29-48(41)77-6)50-63-64-52(53(75)62-37-10-8-9-11-37)71(50)39-16-14-38(15-17-39)69-24-22-68(23-25-69)33-70-55(54(76)61-32-56(58,59)60)72(51(65-70)44-28-42(35(3)4)49(78-7)30-47(44)74)40-13-12-36(45(57)26-40)31-67-20-18-66(5)19-21-67/h12-17,26-30,34-35,37H,8-11,18-25,31-33H2,1-7H3,(H3-,61,62,63,65,73,74,75,76)/p+1
InChIKeyMSJSXMFQLGVKEW-UHFFFAOYSA-O
XLogP7.38
TPSA182.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.24
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide?
The IUPAC name of 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide (CID 136630730) is 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide.
What is the SMILES notation for 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide?
The canonical SMILES for 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide is COc1cc(O)c(-c2nnc(C(=O)NC3CCCC3)n2-c2ccc(N3CCN(Cn4nc(-c5cc(C(C)C)c(OC)cc5O)[n+](-c5ccc(CN6CCN(C)CC6)c(F)c5)c4C(=O)NCC(F)(F)F)CC3)cc2)cc1C(C)C.
What is the InChIKey of 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide?
The InChIKey is MSJSXMFQLGVKEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H68F4N12O6/c1-34(2)41-27-43(46(73)29-48(41)77-6)50-63-64-52(53(75)62-37-10-8-9-11-37)71(50)39-16-14-38(15-17-39)69-24-22-68(23-25-69)33-70-55(54(76)61-32-56(58,59)60)72(51(65-70)44-28-42(35(3)4)49(78-7)30-47(44)74)40-13-12-36(45(57)26-40)31-67-20-18-66(5)19-21-67/h12-17,26-30,34-35,37H,8-11,18-25,31-33H2,1-7H3,(H3-,61,62,63,65,73,74,75,76)/p+1.
What are the key properties of 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide?
2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide has a molecular weight of 1082.24 g/mol, XLogP of 7.38, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-(cyclopentylcarbamoyl)-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]methyl]-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-ium-3-carboxamide is sourced from PubChem (CID 136630730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).