4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide

C27H28F5N3O3 — CID 20668543

IUPAC4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide
SMILESO=C(NC1CCN(C2CCC(c3ccccc3C(F)(F)F)CC2)C1)N1C(=O)OCC1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F5N3O3/c28-22-10-7-17(13-23(22)29)24-15-38-26(37)35(24)25(36)33-18-11-12-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-21(20)27(30,31)32/h1-4,7,10,13,16,18-19,24H,5-6,8-9,11-12,14-15H2,(H,33,36)
InChIKeyWMKMVVVTDHLFBC-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.99
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide (PubChem CID 20668543) has the molecular formula C27H28F5N3O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide
PubChem CID20668543
Molecular FormulaC27H28F5N3O3
Molecular Weight537.53 g/mol
Exact Mass537.21
IUPAC Name4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide
SMILESO=C(NC1CCN(C2CCC(c3ccccc3C(F)(F)F)CC2)C1)N1C(=O)OCC1c1ccc(F)c(F)c1
InChIInChI=1S/C27H28F5N3O3/c28-22-10-7-17(13-23(22)29)24-15-38-26(37)35(24)25(36)33-18-11-12-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-21(20)27(30,31)32/h1-4,7,10,13,16,18-19,24H,5-6,8-9,11-12,14-15H2,(H,33,36)
InChIKeyWMKMVVVTDHLFBC-UHFFFAOYSA-N
XLogP5.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54233051
4-(3,4-difluorophenyl)-N-[1-[4-(2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 21187693
(4S)-4-(3,4-difluorophenyl)-N-[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 15463429
(4S)-4-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54389211
methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54402793
4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
CID 20668541
(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
CID 139908172
methyl (4S)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-ethoxycarbonylphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 15463424
(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 20637927
methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 57222633
(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide
CID 57138211
(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54223726

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide (CID 20668543) is 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide is O=C(NC1CCN(C2CCC(c3ccccc3C(F)(F)F)CC2)C1)N1C(=O)OCC1c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is WMKMVVVTDHLFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N3O3/c28-22-10-7-17(13-23(22)29)24-15-38-26(37)35(24)25(36)33-18-11-12-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-21(20)27(30,31)32/h1-4,7,10,13,16,18-19,24H,5-6,8-9,11-12,14-15H2,(H,33,36).
What are the key properties of 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide?
4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 537.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 20668543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).