3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C18H12F6N4O2 — CID 126600331

IUPAC3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESN#Cc1ccc(N2CC(C(=O)Nc3cccnc3)OC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)13-6-12(4-3-10(13)7-25)28-9-14(30-16(28)18(22,23)24)15(29)27-11-2-1-5-26-8-11/h1-6,8,14,16H,9H2,(H,27,29)
InChIKeyXEAADTYVPXLMCF-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.70
Rot. Bonds3

About 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600331) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
PubChem CID126600331
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESN#Cc1ccc(N2CC(C(=O)Nc3cccnc3)OC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)13-6-12(4-3-10(13)7-25)28-9-14(30-16(28)18(22,23)24)15(29)27-11-2-1-5-26-8-11/h1-6,8,14,16H,9H2,(H,27,29)
InChIKeyXEAADTYVPXLMCF-UHFFFAOYSA-N
XLogP3.70
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150
3-(3-chloro-4-cyanophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600382
(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600458
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
4-[5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600348
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611091

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The IUPAC name of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600331) is 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is N#Cc1ccc(N2CC(C(=O)Nc3cccnc3)OC2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The InChIKey is XEAADTYVPXLMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)13-6-12(4-3-10(13)7-25)28-9-14(30-16(28)18(22,23)24)15(29)27-11-2-1-5-26-8-11/h1-6,8,14,16H,9H2,(H,27,29).
What are the key properties of 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).