(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide

C20H23F3N4O3 — CID 126611091

IUPAC(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)CC1
InChIInChI=1S/C20H23F3N4O3/c1-12(28)26-7-5-15(6-8-26)25-19(29)18-11-27(13(2)30-18)16-4-3-14(10-24)17(9-16)20(21,22)23/h3-4,9,13,15,18H,5-8,11H2,1-2H3,(H,25,29)/t13-,18+/m1/s1
InChIKeyCWAHJNAORXFXLZ-ACJLOTCBSA-N
MW424.42 g/mol
LogP2.26
Rot. Bonds3

About (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide

(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (PubChem CID 126611091) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
PubChem CID126611091
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)CC1
InChIInChI=1S/C20H23F3N4O3/c1-12(28)26-7-5-15(6-8-26)25-19(29)18-11-27(13(2)30-18)16-4-3-14(10-24)17(9-16)20(21,22)23/h3-4,9,13,15,18H,5-8,11H2,1-2H3,(H,25,29)/t13-,18+/m1/s1
InChIKeyCWAHJNAORXFXLZ-ACJLOTCBSA-N
XLogP2.26
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-N-(4-aminophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611073
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
(2R,5S)-N-(4-acetamido-2-chlorophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide
CID 126611072
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
N-[4-[[(2S,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidin-5-yl]methoxy]phenyl]acetamide
CID 126611020
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150
N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide (CID 126611091) is (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is CC(=O)N1CCC(NC(=O)[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C)O2)CC1.
What is the InChIKey of (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
The InChIKey is CWAHJNAORXFXLZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-12(28)26-7-5-15(6-8-26)25-19(29)18-11-27(13(2)30-18)16-4-3-14(10-24)17(9-16)20(21,22)23/h3-4,9,13,15,18H,5-8,11H2,1-2H3,(H,25,29)/t13-,18+/m1/s1.
What are the key properties of (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide?
(2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(1-acetylpiperidin-4-yl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).