(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide

C25H28F2N4O3 — CID 139908172

IUPAC(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCC1CN(C2CCC(c3ccccn3)CC2)C1)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H28F2N4O3/c26-20-9-6-18(11-21(20)27)23-15-34-25(33)31(23)24(32)29-12-16-13-30(14-16)19-7-4-17(5-8-19)22-3-1-2-10-28-22/h1-3,6,9-11,16-17,19,23H,4-5,7-8,12-15H2,(H,29,32)/t17?,19?,23-/m1/s1
InChIKeyYYPAFXIZWFRZGO-MCSCQSGASA-N
MW470.52 g/mol
LogP4.22
Rot. Bonds5

About (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide

(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 139908172) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
PubChem CID139908172
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCC1CN(C2CCC(c3ccccn3)CC2)C1)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H28F2N4O3/c26-20-9-6-18(11-21(20)27)23-15-34-25(33)31(23)24(32)29-12-16-13-30(14-16)19-7-4-17(5-8-19)22-3-1-2-10-28-22/h1-3,6,9-11,16-17,19,23H,4-5,7-8,12-15H2,(H,29,32)/t17?,19?,23-/m1/s1
InChIKeyYYPAFXIZWFRZGO-MCSCQSGASA-N
XLogP4.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide (CID 139908172) is (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide is O=C(NCC1CN(C2CCC(c3ccccn3)CC2)C1)N1C(=O)OC[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is YYPAFXIZWFRZGO-MCSCQSGASA-N. The full InChI is InChI=1S/C25H28F2N4O3/c26-20-9-6-18(11-21(20)27)23-15-34-25(33)31(23)24(32)29-12-16-13-30(14-16)19-7-4-17(5-8-19)22-3-1-2-10-28-22/h1-3,6,9-11,16-17,19,23H,4-5,7-8,12-15H2,(H,29,32)/t17?,19?,23-/m1/s1.
What are the key properties of (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide?
(4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-difluorophenyl)-2-oxo-N-[[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]methyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 139908172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).