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

C27H28F2N4O3 — CID 54233051

IUPACN-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESN#Cc1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C27H28F2N4O3/c28-23-10-7-18(13-24(23)29)25-16-36-27(35)33(25)26(34)31-20-11-12-32(15-20)21-8-5-17(6-9-21)22-4-2-1-3-19(22)14-30/h1-4,7,10,13,17,20-21,25H,5-6,8-9,11-12,15-16H2,(H,31,34)/t17?,20-,21?,25?/m1/s1
InChIKeyQKPNBPVWVKSGBR-VSFXPLHQSA-N
MW494.54 g/mol
LogP4.84
Rot. Bonds4

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

N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 54233051) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID54233051
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESN#Cc1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C27H28F2N4O3/c28-23-10-7-18(13-24(23)29)25-16-36-27(35)33(25)26(34)31-20-11-12-32(15-20)21-8-5-17(6-9-21)22-4-2-1-3-19(22)14-30/h1-4,7,10,13,17,20-21,25H,5-6,8-9,11-12,15-16H2,(H,31,34)/t17?,20-,21?,25?/m1/s1
InChIKeyQKPNBPVWVKSGBR-VSFXPLHQSA-N
XLogP4.84
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-difluorophenyl)-2-oxo-N-[1-[4-[2-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide
CID 20668543
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)-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
(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
(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)-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
(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 57055185
(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
CID 139908172
4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
CID 20668541
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 54233051) is N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#Cc1ccccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is QKPNBPVWVKSGBR-VSFXPLHQSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c28-23-10-7-18(13-24(23)29)25-16-36-27(35)33(25)26(34)31-20-11-12-32(15-20)21-8-5-17(6-9-21)22-4-2-1-3-19(22)14-30/h1-4,7,10,13,17,20-21,25H,5-6,8-9,11-12,15-16H2,(H,31,34)/t17?,20-,21?,25?/m1/s1.
What are the key properties of N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 54233051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).