(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide

C14H14F4N2O3 — CID 128983742

IUPAC(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H14F4N2O3/c1-23-10-5-11(12(19)21)20(6-10)13(22)7-2-8(14(16,17)18)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H2,19,21)/t10-,11-/m0/s1
InChIKeyYCYDQUNNONWGPK-QWRGUYRKSA-N
MW334.27 g/mol
LogP1.56
Rot. Bonds3

About (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128983742) has the molecular formula C14H14F4N2O3 and a molecular weight of 334.27 g/mol. Its IUPAC name is (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID128983742
Molecular FormulaC14H14F4N2O3
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H14F4N2O3/c1-23-10-5-11(12(19)21)20(6-10)13(22)7-2-8(14(16,17)18)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H2,19,21)/t10-,11-/m0/s1
InChIKeyYCYDQUNNONWGPK-QWRGUYRKSA-N
XLogP1.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983596
(2S,4S)-4-methoxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 128984241
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
(2S,4S)-4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979840
1-(3,5-dichlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43099378
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide (CID 128983742) is (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is YCYDQUNNONWGPK-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14F4N2O3/c1-23-10-5-11(12(19)21)20(6-10)13(22)7-2-8(14(16,17)18)4-9(15)3-7/h2-4,10-11H,5-6H2,1H3,(H2,19,21)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 334.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128983742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).