N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide

C28H30F2N4O3 — CID 18707106

IUPACN-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide
SMILESN#CC1(c2ccccc2)CCC(N(C(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)C2CCNCC2)CC1
InChIInChI=1S/C28H30F2N4O3/c29-23-7-6-19(16-24(23)30)25-17-37-27(36)34(25)26(35)33(22-10-14-32-15-11-22)21-8-12-28(18-31,13-9-21)20-4-2-1-3-5-20/h1-7,16,21-22,25,32H,8-15,17H2
InChIKeyFXVAKMXXQMTGBX-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.04
Rot. Bonds4

About N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide

N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide (PubChem CID 18707106) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide
PubChem CID18707106
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC NameN-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide
SMILESN#CC1(c2ccccc2)CCC(N(C(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)C2CCNCC2)CC1
InChIInChI=1S/C28H30F2N4O3/c29-23-7-6-19(16-24(23)30)25-17-37-27(36)34(25)26(35)33(22-10-14-32-15-11-22)21-8-12-28(18-31,13-9-21)20-4-2-1-3-5-20/h1-7,16,21-22,25,32H,8-15,17H2
InChIKeyFXVAKMXXQMTGBX-UHFFFAOYSA-N
XLogP5.04
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide?
The IUPAC name of N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide (CID 18707106) is N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide is N#CC1(c2ccccc2)CCC(N(C(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)C2CCNCC2)CC1.
What is the InChIKey of N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide?
The InChIKey is FXVAKMXXQMTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c29-23-7-6-19(16-24(23)30)25-17-37-27(36)34(25)26(35)33(22-10-14-32-15-11-22)21-8-12-28(18-31,13-9-21)20-4-2-1-3-5-20/h1-7,16,21-22,25,32H,8-15,17H2.
What are the key properties of N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide?
N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-4-phenylcyclohexyl)-4-(3,4-difluorophenyl)-2-oxo-N-piperidin-4-yl-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18707106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).