(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

C22H31F2N3O4 — CID 70966481

IUPAC(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCCN2)OC1=O
InChIInChI=1S/C22H31F2N3O4/c1-2-3-8-27-13-19(31-22(27)30)21(29)26-18(20(28)17-6-4-5-7-25-17)11-14-9-15(23)12-16(24)10-14/h9-10,12,17-20,25,28H,2-8,11,13H2,1H3,(H,26,29)/t17-,18+,19+,20-/m1/s1
InChIKeyOKFCQIBAIVYTDF-FUMNGEBKSA-N
MW439.50 g/mol
LogP2.12
Rot. Bonds9

About (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 70966481) has the molecular formula C22H31F2N3O4 and a molecular weight of 439.50 g/mol. Its IUPAC name is (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID70966481
Molecular FormulaC22H31F2N3O4
Molecular Weight439.50 g/mol
Exact Mass439.23
IUPAC Name(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCCN2)OC1=O
InChIInChI=1S/C22H31F2N3O4/c1-2-3-8-27-13-19(31-22(27)30)21(29)26-18(20(28)17-6-4-5-7-25-17)11-14-9-15(23)12-16(24)10-14/h9-10,12,17-20,25,28H,2-8,11,13H2,1H3,(H,26,29)/t17-,18+,19+,20-/m1/s1
InChIKeyOKFCQIBAIVYTDF-FUMNGEBKSA-N
XLogP2.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 70966481) is (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CCCCN2)OC1=O.
What is the InChIKey of (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is OKFCQIBAIVYTDF-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H31F2N3O4/c1-2-3-8-27-13-19(31-22(27)30)21(29)26-18(20(28)17-6-4-5-7-25-17)11-14-9-15(23)12-16(24)10-14/h9-10,12,17-20,25,28H,2-8,11,13H2,1H3,(H,26,29)/t17-,18+,19+,20-/m1/s1.
What are the key properties of (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-piperidin-2-yl]propan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 70966481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).