N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H30F3N5O3 — CID 155538801

IUPACN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)24-22(17-34-36(24)21-9-5-2-6-10-21)27(39)33-16-19-11-13-20(14-12-19)26(38)35-23(25(32)37)15-18-7-3-1-4-8-18/h2,5-6,9-14,17-18,23H,1,3-4,7-8,15-16H2,(H2,32,37)(H,33,39)(H,35,38)/t23-/m0/s1
InChIKeyLPIDLWAZUPYYRE-QHCPKHFHSA-N
MW541.57 g/mol
LogP4.38
Rot. Bonds9

About N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 155538801) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID155538801
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC NameN-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)24-22(17-34-36(24)21-9-5-2-6-10-21)27(39)33-16-19-11-13-20(14-12-19)26(38)35-23(25(32)37)15-18-7-3-1-4-8-18/h2,5-6,9-14,17-18,23H,1,3-4,7-8,15-16H2,(H2,32,37)(H,33,39)(H,35,38)/t23-/m0/s1
InChIKeyLPIDLWAZUPYYRE-QHCPKHFHSA-N
XLogP4.38
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-benzoyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 716930
SR-318
CID 139030333
4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 24864082
N4-(4-fluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2808002
{[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
CID 11268094
Pyrazole diamide, 25
CID 24971319
Pyrazole diamide, 27
CID 24971321
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 139030331
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
(+)-N-(5-(1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665484
N-(2,4-difluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2811411
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 155538801) is N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LPIDLWAZUPYYRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)24-22(17-34-36(24)21-9-5-2-6-10-21)27(39)33-16-19-11-13-20(14-12-19)26(38)35-23(25(32)37)15-18-7-3-1-4-8-18/h2,5-6,9-14,17-18,23H,1,3-4,7-8,15-16H2,(H2,32,37)(H,33,39)(H,35,38)/t23-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155538801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).