(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C26H27F2N5O4 — CID 20637927

IUPAC(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESN#Cc1ccccc1N1CCC(N2CC(O)C(NC(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C26H27F2N5O4/c27-19-6-5-16(11-20(19)28)23-15-37-26(36)33(23)25(35)30-21-13-32(14-24(21)34)18-7-9-31(10-8-18)22-4-2-1-3-17(22)12-29/h1-6,11,18,21,23-24,34H,7-10,13-15H2,(H,30,35)/t21?,23-,24?/m1/s1
InChIKeyJLIMWZLIDUIGOJ-SHSGKGFPSA-N
MW511.53 g/mol
LogP2.75
Rot. Bonds4

About (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 20637927) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID20637927
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESN#Cc1ccccc1N1CCC(N2CC(O)C(NC(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C26H27F2N5O4/c27-19-6-5-16(11-20(19)28)23-15-37-26(36)33(23)25(35)30-21-13-32(14-24(21)34)18-7-9-31(10-8-18)22-4-2-1-3-17(22)12-29/h1-6,11,18,21,23-24,34H,7-10,13-15H2,(H,30,35)/t21?,23-,24?/m1/s1
InChIKeyJLIMWZLIDUIGOJ-SHSGKGFPSA-N
XLogP2.75
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 20637927) is (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#Cc1ccccc1N1CCC(N2CC(O)C(NC(=O)N3C(=O)OC[C@@H]3c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is JLIMWZLIDUIGOJ-SHSGKGFPSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c27-19-6-5-16(11-20(19)28)23-15-37-26(36)33(23)25(35)30-21-13-32(14-24(21)34)18-7-9-31(10-8-18)22-4-2-1-3-17(22)12-29/h1-6,11,18,21,23-24,34H,7-10,13-15H2,(H,30,35)/t21?,23-,24?/m1/s1.
What are the key properties of (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 20637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).