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

C77H90ClF9N10O9 — CID 162048105

IUPACN-[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
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.Cl.NC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.O=C(CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C29H30F3N3O3.C27H34F3N3O4.C21H25F3N4O2.ClH/c30-29(31,32)27-24(19-35(34-27)23-10-5-2-6-11-23)28(38)33-17-7-12-25(36)22-15-13-20(14-16-22)18-26(37)21-8-3-1-4-9-21;1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30;22-21(23,24)19-17(13-28(27-19)16-5-2-1-3-6-16)20(30)26-12-4-7-18(29)14-8-10-15(25)11-9-14;/h1-6,8-11,19-20,22H,7,12-18H2,(H,33,38);4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36);1-3,5-6,13-15H,4,7-12,25H2,(H,26,30);1H
InChIKeyLWWHEZLOANJOGA-UHFFFAOYSA-N
MW1506.06 g/mol
LogP15.47
Rot. Bonds26

About 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

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 (PubChem CID 162048105) has the molecular formula C77H90ClF9N10O9 and a molecular weight of 1506.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162048105
Molecular FormulaC77H90ClF9N10O9
Molecular Weight1506.06 g/mol
Exact Mass1504.64
IUPAC NameN-[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
SMILESCC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.Cl.NC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.O=C(CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C29H30F3N3O3.C27H34F3N3O4.C21H25F3N4O2.ClH/c30-29(31,32)27-24(19-35(34-27)23-10-5-2-6-11-23)28(38)33-17-7-12-25(36)22-15-13-20(14-16-22)18-26(37)21-8-3-1-4-9-21;1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30;22-21(23,24)19-17(13-28(27-19)16-5-2-1-3-6-16)20(30)26-12-4-7-18(29)14-8-10-15(25)11-9-14;/h1-6,8-11,19-20,22H,7,12-18H2,(H,33,38);4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36);1-3,5-6,13-15H,4,7-12,25H2,(H,26,30);1H
InChIKeyLWWHEZLOANJOGA-UHFFFAOYSA-N
XLogP15.47
TPSA261.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.06
LogP ≤ 515.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide
CID 71552130
4-[5-methyl-3-[1-(4-methylphenyl)-3-(phenylcarbamoyl)pyrazole-4-carbonyl]-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide
CID 71552131
Methyl 2-[4-[4-[3-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoylamino]phenyl]cyclohexyl]acetate
CID 117920166
Tert-butyl 2-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]acetate
CID 148642798
methane;methyl 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexane-1-carboxylate;N-[4-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]cyclohexyl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexane-1-carboxylic acid
CID 157570265
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
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-aminochloranuidylpiperidin-1-yl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl 2-[1-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]piperidin-4-yl]acetate;N-[4-[4-(2-cyclopropyl-2-oxoethyl)piperidin-1-yl]-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methane
CID 159877374
tert-butyl (2S,4R)-2-[3-[3-carbamoyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[3-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate;carbon dioxide
CID 160180468
4-amino-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]butan-1-one;1-(3,5-difluorophenyl)-N-[4-oxo-4-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;ethane-1,2-diamine;methyl 4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 160412471
N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;4-methoxycyclohexane-1-carboxylic acid;N-[4-(4-methoxycyclohexyl)-4-oxobutyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 160767116
4-[5-(2-Methoxy-2-oxoethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylic acid;methyl 4-(aminochloranuidylcarbamoyl)cyclohexane-1-carboxylate;methyl 2-[5-[4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoyl]cyclohexyl]-1,3,4-oxadiazol-2-yl]acetate;methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate;methyl 4-[(4,4,4-trifluoro-2-oxobutyl)carbamoyl]cyclohexane-1-carboxylate
CID 160822368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.Cl.NC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.O=C(CC1CCC(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LWWHEZLOANJOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3.C27H34F3N3O4.C21H25F3N4O2.ClH/c30-29(31,32)27-24(19-35(34-27)23-10-5-2-6-11-23)28(38)33-17-7-12-25(36)22-15-13-20(14-16-22)18-26(37)21-8-3-1-4-9-21;1-26(2,3)37-23(35)16-18-11-13-19(14-12-18)22(34)10-7-15-31-25(36)21-17-33(20-8-5-4-6-9-20)32-24(21)27(28,29)30;22-21(23,24)19-17(13-28(27-19)16-5-2-1-3-6-16)20(30)26-12-4-7-18(29)14-8-10-15(25)11-9-14;/h1-6,8-11,19-20,22H,7,12-18H2,(H,33,38);4-6,8-9,17-19H,7,10-16H2,1-3H3,(H,31,36);1-3,5-6,13-15H,4,7-12,25H2,(H,26,30);1H.
What are the key properties of 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?
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 has a molecular weight of 1506.06 g/mol, XLogP of 15.47, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162048105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).