(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

C25H28F2N4O4 — CID 54389211

IUPAC(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
SMILESO=C(N[C@H]1CN(C2CCC(c3ccccn3)CC2)C[C@@H]1O)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H28F2N4O4/c26-18-9-6-16(11-19(18)27)22-14-35-25(34)31(22)24(33)29-21-12-30(13-23(21)32)17-7-4-15(5-8-17)20-3-1-2-10-28-20/h1-3,6,9-11,15,17,21-23,32H,4-5,7-8,12-14H2,(H,29,33)/t15?,17?,21-,22+,23-/m0/s1
InChIKeyVFKZQKNIDFUCEJ-KXIYITNYSA-N
MW486.52 g/mol
LogP3.33
Rot. Bonds4

About (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

(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 (PubChem CID 54389211) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54389211
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name(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
SMILESO=C(N[C@H]1CN(C2CCC(c3ccccn3)CC2)C[C@@H]1O)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H28F2N4O4/c26-18-9-6-16(11-19(18)27)22-14-35-25(34)31(22)24(33)29-21-12-30(13-23(21)32)17-7-4-15(5-8-17)20-3-1-2-10-28-20/h1-3,6,9-11,15,17,21-23,32H,4-5,7-8,12-14H2,(H,29,33)/t15?,17?,21-,22+,23-/m0/s1
InChIKeyVFKZQKNIDFUCEJ-KXIYITNYSA-N
XLogP3.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H]1CN(C2CCC(c3ccccn3)CC2)C[C@@H]1O)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (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?
The InChIKey is VFKZQKNIDFUCEJ-KXIYITNYSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c26-18-9-6-16(11-19(18)27)22-14-35-25(34)31(22)24(33)29-21-12-30(13-23(21)32)17-7-4-15(5-8-17)20-3-1-2-10-28-20/h1-3,6,9-11,15,17,21-23,32H,4-5,7-8,12-14H2,(H,29,33)/t15?,17?,21-,22+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54389211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).