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

C20H16F6N2O2 — CID 93331962

IUPAC(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)13-4-1-3-12(9-13)11-27-17(29)16-7-8-28(18(16)30)15-6-2-5-14(10-15)20(24,25)26/h1-6,9-10,16H,7-8,11H2,(H,27,29)/t16-/m0/s1
InChIKeyCYQXBDPTQGDLDI-INIZCTEOSA-N
MW430.35 g/mol
LogP4.39
Rot. Bonds4

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

(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 93331962) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID93331962
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)13-4-1-3-12(9-13)11-27-17(29)16-7-8-28(18(16)30)15-6-2-5-14(10-15)20(24,25)26/h1-6,9-10,16H,7-8,11H2,(H,27,29)/t16-/m0/s1
InChIKeyCYQXBDPTQGDLDI-INIZCTEOSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
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

(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94490782
(3S)-1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 93330917
(3R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079978
N-benzyl-1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46048610
1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 55834549
2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 152760268
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 92725760
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
1-(3-bromophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 55833403
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 93331962) is (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is CYQXBDPTQGDLDI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c21-19(22,23)13-4-1-3-12(9-13)11-27-17(29)16-7-8-28(18(16)30)15-6-2-5-14(10-15)20(24,25)26/h1-6,9-10,16H,7-8,11H2,(H,27,29)/t16-/m0/s1.
What are the key properties of (3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 430.35 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)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93331962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).