N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C30H34F3N5O3 — CID 155529363

IUPACN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C30H34F3N5O3/c1-19(36-29(41)24-18-35-38(26(24)30(31,32)33)23-10-6-3-7-11-23)21-13-15-22(16-14-21)28(40)37-25(27(34)39)17-12-20-8-4-2-5-9-20/h3,6-7,10-11,13-16,18-20,25H,2,4-5,8-9,12,17H2,1H3,(H2,34,39)(H,36,41)(H,37,40)/t19?,25-/m0/s1
InChIKeyPHCMXROCRKFVAJ-BIAFCPFJSA-N
MW569.63 g/mol
LogP5.33
Rot. Bonds10

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

N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 155529363) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID155529363
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C30H34F3N5O3/c1-19(36-29(41)24-18-35-38(26(24)30(31,32)33)23-10-6-3-7-11-23)21-13-15-22(16-14-21)28(40)37-25(27(34)39)17-12-20-8-4-2-5-9-20/h3,6-7,10-11,13-16,18-20,25H,2,4-5,8-9,12,17H2,1H3,(H2,34,39)(H,36,41)(H,37,40)/t19?,25-/m0/s1
InChIKeyPHCMXROCRKFVAJ-BIAFCPFJSA-N
XLogP5.33
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 155529363) is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1.
What is the InChIKey of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PHCMXROCRKFVAJ-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-19(36-29(41)24-18-35-38(26(24)30(31,32)33)23-10-6-3-7-11-23)21-13-15-22(16-14-21)28(40)37-25(27(34)39)17-12-20-8-4-2-5-9-20/h3,6-7,10-11,13-16,18-20,25H,2,4-5,8-9,12,17H2,1H3,(H2,34,39)(H,36,41)(H,37,40)/t19?,25-/m0/s1.
What are the key properties of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).