(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide

C18H13F3N2O2 — CID 98142098

IUPAC(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C18H13F3N2O2/c1-9-3-4-10(2)15(5-9)23-18(25)12(8-22)17(24)11-6-13(19)16(21)14(20)7-11/h3-7,12H,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyDWCRTGZQFMWLIV-LBPRGKRZSA-N
MW346.31 g/mol
LogP3.68
Rot. Bonds4

About (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide

(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 98142098) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID98142098
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C18H13F3N2O2/c1-9-3-4-10(2)15(5-9)23-18(25)12(8-22)17(24)11-6-13(19)16(21)14(20)7-11/h3-7,12H,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyDWCRTGZQFMWLIV-LBPRGKRZSA-N
XLogP3.68
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide
CID 98169079
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2S)-2-(2,5-difluorophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 9062922
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82183060
2-cyano-3-(4-fluoro-3-methylsulfanylphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 122133150
2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide
CID 20762654
(2R)-N-(2,5-difluorophenyl)-2-(2,5-dimethylanilino)propanamide
CID 40954484
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
(2R)-N-(2,5-dimethylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]propanamide
CID 36877338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide (CID 98142098) is (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is DWCRTGZQFMWLIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-9-3-4-10(2)15(5-9)23-18(25)12(8-22)17(24)11-6-13(19)16(21)14(20)7-11/h3-7,12H,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide?
(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 346.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 98142098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).