(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide

C28H28F3N5O4 — CID 57138211

IUPAC(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide
SMILESN#Cc1cc(F)ccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)O[C@@H](C(N)=O)[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C28H28F3N5O4/c29-18-4-7-21(17(11-18)13-32)15-1-5-20(6-2-15)35-10-9-19(14-35)34-27(38)36-24(25(26(33)37)40-28(36)39)16-3-8-22(30)23(31)12-16/h3-4,7-8,11-12,15,19-20,24-25H,1-2,5-6,9-10,14H2,(H2,33,37)(H,34,38)/t15?,19-,20?,24+,25-/m1/s1
InChIKeyGVFOBVWURAEXJL-JLTMBHRLSA-N
MW555.56 g/mol
LogP3.83
Rot. Bonds5

About (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide

(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide (PubChem CID 57138211) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide
PubChem CID57138211
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide
SMILESN#Cc1cc(F)ccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)O[C@@H](C(N)=O)[C@@H]3c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C28H28F3N5O4/c29-18-4-7-21(17(11-18)13-32)15-1-5-20(6-2-15)35-10-9-19(14-35)34-27(38)36-24(25(26(33)37)40-28(36)39)16-3-8-22(30)23(31)12-16/h3-4,7-8,11-12,15,19-20,24-25H,1-2,5-6,9-10,14H2,(H2,33,37)(H,34,38)/t15?,19-,20?,24+,25-/m1/s1
InChIKeyGVFOBVWURAEXJL-JLTMBHRLSA-N
XLogP3.83
TPSA128.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide?
The IUPAC name of (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide (CID 57138211) is (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide.
What is the SMILES notation for (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide?
The canonical SMILES for (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide is N#Cc1cc(F)ccc1C1CCC(N2CC[C@@H](NC(=O)N3C(=O)O[C@@H](C(N)=O)[C@@H]3c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide?
The InChIKey is GVFOBVWURAEXJL-JLTMBHRLSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c29-18-4-7-21(17(11-18)13-32)15-1-5-20(6-2-15)35-10-9-19(14-35)34-27(38)36-24(25(26(33)37)40-28(36)39)16-3-8-22(30)23(31)12-16/h3-4,7-8,11-12,15,19-20,24-25H,1-2,5-6,9-10,14H2,(H2,33,37)(H,34,38)/t15?,19-,20?,24+,25-/m1/s1.
What are the key properties of (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide?
(4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide has a molecular weight of 555.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-N-[(3R)-1-[4-(2-cyano-4-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3,5-dicarboxamide is sourced from PubChem (CID 57138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).