N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C31H33F2N3O3 — CID 166086780

IUPACN-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC(C2CCCCC2)C1)NC1(c2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O3/c32-23-11-12-24(25(33)15-23)27-16-26(36-39-27)29(38)35-30(17-21(18-30)20-7-3-1-4-8-20)19-28(37)34-31(13-14-31)22-9-5-2-6-10-22/h2,5-6,9-12,15-16,20-21H,1,3-4,7-8,13-14,17-19H2,(H,34,37)(H,35,38)
InChIKeyPHTJVQJLIRPMCR-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.27
Rot. Bonds8

About N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 166086780) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID166086780
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC NameN-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC(C2CCCCC2)C1)NC1(c2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O3/c32-23-11-12-24(25(33)15-23)27-16-26(36-39-27)29(38)35-30(17-21(18-30)20-7-3-1-4-8-20)19-28(37)34-31(13-14-31)22-9-5-2-6-10-22/h2,5-6,9-12,15-16,20-21H,1,3-4,7-8,13-14,17-19H2,(H,34,37)(H,35,38)
InChIKeyPHTJVQJLIRPMCR-UHFFFAOYSA-N
XLogP6.27
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate
CID 166021594
N-[1-cyclohexyl-3-[2-oxo-3-[2-[2-(trifluoromethyl)phenyl]propan-2-ylamino]propyl]azetidin-3-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 166086807
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-oxo-2-(2-pyridin-2-ylpropan-2-ylamino)ethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021587
5-(2,4-difluorophenyl)-N-[1-(2-methylpropyl)-3-[2-oxo-2-(2-pyridin-2-ylpropan-2-ylamino)ethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021578
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161
N-[(3S,4S)-1-[(2,2-difluorocyclopropyl)methyl]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134211708
5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 175719275
N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 169080368
N-[(3S,4S)-1-cyclobutyl-3-[[1-(2-methylphenyl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 156688580
(3S)-1-benzyl-2-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211299
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-[2-(4-methylpyrimidin-2-yl)propan-2-ylamino]-2-oxoethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021647
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1-methylcyclobutyl)methyl]piperidine-3-carboxylic acid
CID 134209470

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 166086780) is N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is O=C(CC1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CC(C2CCCCC2)C1)NC1(c2ccccc2)CC1.
What is the InChIKey of N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PHTJVQJLIRPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O3/c32-23-11-12-24(25(33)15-23)27-16-26(36-39-27)29(38)35-30(17-21(18-30)20-7-3-1-4-8-20)19-28(37)34-31(13-14-31)22-9-5-2-6-10-22/h2,5-6,9-12,15-16,20-21H,1,3-4,7-8,13-14,17-19H2,(H,34,37)(H,35,38).
What are the key properties of N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclohexyl-1-[2-oxo-2-[(1-phenylcyclopropyl)amino]ethyl]cyclobutyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).