(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide

C28H32F2N2O4 — CID 147692093

IUPAC(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
SMILESCC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)C3CCCC(=O)C3)CCOC2)cc1
InChIInChI=1S/C28H32F2N2O4/c1-27(29,30)23-7-2-3-8-24(23)32-21-11-9-19(10-12-21)17-31-26(35)28(13-14-36-18-28)16-25(34)20-5-4-6-22(33)15-20/h2-3,7-12,20,32H,4-6,13-18H2,1H3,(H,31,35)/t20?,28-/m0/s1
InChIKeyGRECGJDZDROSGT-GPIXMLASSA-N
MW498.57 g/mol
LogP5.28
Rot. Bonds9

About (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide

(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide (PubChem CID 147692093) has the molecular formula C28H32F2N2O4 and a molecular weight of 498.57 g/mol. Its IUPAC name is (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
PubChem CID147692093
Molecular FormulaC28H32F2N2O4
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
SMILESCC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)C3CCCC(=O)C3)CCOC2)cc1
InChIInChI=1S/C28H32F2N2O4/c1-27(29,30)23-7-2-3-8-24(23)32-21-11-9-19(10-12-21)17-31-26(35)28(13-14-36-18-28)16-25(34)20-5-4-6-22(33)15-20/h2-3,7-12,20,32H,4-6,13-18H2,1H3,(H,31,35)/t20?,28-/m0/s1
InChIKeyGRECGJDZDROSGT-GPIXMLASSA-N
XLogP5.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide (CID 147692093) is (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide is CC(F)(F)c1ccccc1Nc1ccc(CNC(=O)[C@]2(CC(=O)C3CCCC(=O)C3)CCOC2)cc1.
What is the InChIKey of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide?
The InChIKey is GRECGJDZDROSGT-GPIXMLASSA-N. The full InChI is InChI=1S/C28H32F2N2O4/c1-27(29,30)23-7-2-3-8-24(23)32-21-11-9-19(10-12-21)17-31-26(35)28(13-14-36-18-28)16-25(34)20-5-4-6-22(33)15-20/h2-3,7-12,20,32H,4-6,13-18H2,1H3,(H,31,35)/t20?,28-/m0/s1.
What are the key properties of (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide?
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 147692093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).