(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H21F3N2O2 — CID 134415963

IUPAC(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccccc2C2CC2)C1=O
InChIInChI=1S/C22H21F3N2O2/c1-27-12-17(14-8-10-15(11-9-14)22(23,24)25)19(21(27)29)20(28)26-18-5-3-2-4-16(18)13-6-7-13/h2-5,8-11,13,17,19H,6-7,12H2,1H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyTYRVETMZMWPPHL-MJGOQNOKSA-N
MW402.42 g/mol
LogP4.39
Rot. Bonds4

About (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134415963) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134415963
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccccc2C2CC2)C1=O
InChIInChI=1S/C22H21F3N2O2/c1-27-12-17(14-8-10-15(11-9-14)22(23,24)25)19(21(27)29)20(28)26-18-5-3-2-4-16(18)13-6-7-13/h2-5,8-11,13,17,19H,6-7,12H2,1H3,(H,26,28)/t17-,19+/m1/s1
InChIKeyTYRVETMZMWPPHL-MJGOQNOKSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3S,4S)-3-[2-(2-cyclopropylphenyl)acetyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 153062373
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
CID 158687912
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412595
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 134412390
(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412587
(3R,4R)-N-(2,3-dichloro-4-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412359

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134415963) is (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2ccccc2C2CC2)C1=O.
What is the InChIKey of (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is TYRVETMZMWPPHL-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-27-12-17(14-8-10-15(11-9-14)22(23,24)25)19(21(27)29)20(28)26-18-5-3-2-4-16(18)13-6-7-13/h2-5,8-11,13,17,19H,6-7,12H2,1H3,(H,26,28)/t17-,19+/m1/s1.
What are the key properties of (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).