4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile

C27H28F2N4O3 — CID 10435840

IUPAC4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(N2CCN(C(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H28F2N4O3/c28-22-7-6-19(16-23(22)29)24-17-36-26(35)33(24)25(34)32-14-12-31(13-15-32)21-8-10-27(18-30,11-9-21)20-4-2-1-3-5-20/h1-7,16,21,24H,8-15,17H2
InChIKeyLVOUHSWYJGLULX-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.60
Rot. Bonds3

About 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile

4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 10435840) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile
PubChem CID10435840
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(N2CCN(C(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C27H28F2N4O3/c28-22-7-6-19(16-23(22)29)24-17-36-26(35)33(24)25(34)32-14-12-31(13-15-32)21-8-10-27(18-30,11-9-21)20-4-2-1-3-5-20/h1-7,16,21,24H,8-15,17H2
InChIKeyLVOUHSWYJGLULX-UHFFFAOYSA-N
XLogP4.60
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile (CID 10435840) is 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile is N#CC1(c2ccccc2)CCC(N2CCN(C(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is LVOUHSWYJGLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c28-22-7-6-19(16-23(22)29)24-17-36-26(35)33(24)25(34)32-14-12-31(13-15-32)21-8-10-27(18-30,11-9-21)20-4-2-1-3-5-20/h1-7,16,21,24H,8-15,17H2.
What are the key properties of 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile?
4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 494.54 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]piperazin-1-yl]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 10435840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).