4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride

C92H108ClF12IN10O14 — CID 158344802

IUPAC4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCCN.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Fc1cccc(I)c1.NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1.O=C(NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1)c1cn(-c2cccc(F)c2)nc1C(F)(F)F.O=C(O)C1CCC(C(=O)c2ccccc2)CC1.O=C(O)c1cn(-c2cccc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C28H27F4N3O3.C17H23NO2.C14H16O3.C11H6F4N2O2.C7H7F3N2O2.C7H16N2O2.C6H4FI.2CH4.ClH/c29-21-8-4-9-22(16-21)35-17-23(26(34-35)28(30,31)32)27(38)33-15-5-10-24(36)18-11-13-20(14-12-18)25(37)19-6-2-1-3-7-19;18-12-4-7-16(19)13-8-10-15(11-9-13)17(20)14-5-2-1-3-6-14;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-6-2-1-3-7(4-6)17-5-8(10(18)19)9(16-17)11(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-7(2,3)11-6(10)9-5-4-8;7-5-2-1-3-6(8)4-5;;;/h1-4,6-9,16-18,20H,5,10-15H2,(H,33,38);1-3,5-6,13,15H,4,7-12,18H2;1-5,11-12H,6-9H2,(H,16,17);1-5H,(H,18,19);3H,2H2,1H3,(H,11,12);4-5,8H2,1-3H3,(H,9,10);1-4H;2*1H4;1H
InChIKeyGKLJDLIXKMCXJG-UHFFFAOYSA-N
MW1968.26 g/mol
LogP20.47
Rot. Bonds24

About 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride

4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride (PubChem CID 158344802) has the molecular formula C92H108ClF12IN10O14 and a molecular weight of 1968.26 g/mol. Its IUPAC name is 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride.

Molecular Properties

Compound Name4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride
PubChem CID158344802
Molecular FormulaC92H108ClF12IN10O14
Molecular Weight1968.26 g/mol
Exact Mass1966.66
IUPAC Name4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCCN.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Fc1cccc(I)c1.NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1.O=C(NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1)c1cn(-c2cccc(F)c2)nc1C(F)(F)F.O=C(O)C1CCC(C(=O)c2ccccc2)CC1.O=C(O)c1cn(-c2cccc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C28H27F4N3O3.C17H23NO2.C14H16O3.C11H6F4N2O2.C7H7F3N2O2.C7H16N2O2.C6H4FI.2CH4.ClH/c29-21-8-4-9-22(16-21)35-17-23(26(34-35)28(30,31)32)27(38)33-15-5-10-24(36)18-11-13-20(14-12-18)25(37)19-6-2-1-3-7-19;18-12-4-7-16(19)13-8-10-15(11-9-13)17(20)14-5-2-1-3-6-14;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-6-2-1-3-7(4-6)17-5-8(10(18)19)9(16-17)11(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-7(2,3)11-6(10)9-5-4-8;7-5-2-1-3-6(8)4-5;;;/h1-4,6-9,16-18,20H,5,10-15H2,(H,33,38);1-3,5-6,13,15H,4,7-12,18H2;1-5,11-12H,6-9H2,(H,16,17);1-5H,(H,18,19);3H,2H2,1H3,(H,11,12);4-5,8H2,1-3H3,(H,9,10);1-4H;2*1H4;1H
InChIKeyGKLJDLIXKMCXJG-UHFFFAOYSA-N
XLogP20.47
TPSA370.04 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.26
LogP ≤ 520.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride with MolForge

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Related Compounds

N-(2-aminoethyl)-4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide;tert-butyl 4-[[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexanecarbonyl]amino]butanoate;1-(2-fluorophenyl)-N-[4-oxo-4-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylic acid;hydrochloride
CID 159136925
N-[4-(4-aminocyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate;N-[4-oxo-4-(4-phenacylcyclohexyl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 162048105
Lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
CID 158669486

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride?
The IUPAC name of 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride (CID 158344802) is 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride.
What is the SMILES notation for 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride?
The canonical SMILES for 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride is C.C.CC(C)(C)OC(=O)NCCN.CCOC(=O)c1cn[nH]c1C(F)(F)F.Cl.Fc1cccc(I)c1.NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1.O=C(NCCCC(=O)C1CCC(C(=O)c2ccccc2)CC1)c1cn(-c2cccc(F)c2)nc1C(F)(F)F.O=C(O)C1CCC(C(=O)c2ccccc2)CC1.O=C(O)c1cn(-c2cccc(F)c2)nc1C(F)(F)F.
What is the InChIKey of 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride?
The InChIKey is GKLJDLIXKMCXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3.C17H23NO2.C14H16O3.C11H6F4N2O2.C7H7F3N2O2.C7H16N2O2.C6H4FI.2CH4.ClH/c29-21-8-4-9-22(16-21)35-17-23(26(34-35)28(30,31)32)27(38)33-15-5-10-24(36)18-11-13-20(14-12-18)25(37)19-6-2-1-3-7-19;18-12-4-7-16(19)13-8-10-15(11-9-13)17(20)14-5-2-1-3-6-14;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-6-2-1-3-7(4-6)17-5-8(10(18)19)9(16-17)11(13,14)15;1-2-14-6(13)4-3-11-12-5(4)7(8,9)10;1-7(2,3)11-6(10)9-5-4-8;7-5-2-1-3-6(8)4-5;;;/h1-4,6-9,16-18,20H,5,10-15H2,(H,33,38);1-3,5-6,13,15H,4,7-12,18H2;1-5,11-12H,6-9H2,(H,16,17);1-5H,(H,18,19);3H,2H2,1H3,(H,11,12);4-5,8H2,1-3H3,(H,9,10);1-4H;2*1H4;1H.
What are the key properties of 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride?
4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride has a molecular weight of 1968.26 g/mol, XLogP of 20.47, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 158344802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).