(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide

C14H14F4N2O2 — CID 128984209

IUPAC(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H14F4N2O2/c1-7-5-20(6-9(7)12(19)21)13(22)8-2-3-11(15)10(4-8)14(16,17)18/h2-4,7,9H,5-6H2,1H3,(H2,19,21)/t7-,9-/m1/s1
InChIKeyUPOYSLXGYRPREJ-VXNVDRBHSA-N
MW318.27 g/mol
LogP2.04
Rot. Bonds2

About (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984209) has the molecular formula C14H14F4N2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128984209
Molecular FormulaC14H14F4N2O2
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C[C@H]1C(N)=O
InChIInChI=1S/C14H14F4N2O2/c1-7-5-20(6-9(7)12(19)21)13(22)8-2-3-11(15)10(4-8)14(16,17)18/h2-4,7,9H,5-6H2,1H3,(H2,19,21)/t7-,9-/m1/s1
InChIKeyUPOYSLXGYRPREJ-VXNVDRBHSA-N
XLogP2.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-methyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxamide
CID 128984135
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660150
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
(3S,4S)-1-(1H-indole-6-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983948
1-(4-formylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 155260403
(3S,4S)-1-(5-fluoropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983967
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
(3-amino-4-methylpyrrolidin-1-yl)-(3,4-difluorophenyl)methanone
CID 103576062
(3S,4S)-4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 128984202
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide (CID 128984209) is (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2ccc(F)c(C(F)(F)F)c2)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is UPOYSLXGYRPREJ-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H14F4N2O2/c1-7-5-20(6-9(7)12(19)21)13(22)8-2-3-11(15)10(4-8)14(16,17)18/h2-4,7,9H,5-6H2,1H3,(H2,19,21)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 318.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).