(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide

C14H16F4N2O — CID 128983034

IUPAC(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2C(F)(F)F)C[C@H]1C(N)=O
InChIInChI=1S/C14H16F4N2O/c1-8-5-20(7-11(8)13(19)21)6-9-2-3-10(15)4-12(9)14(16,17)18/h2-4,8,11H,5-7H2,1H3,(H2,19,21)/t8-,11-/m1/s1
InChIKeyBBOJCUARIUVWME-LDYMZIIASA-N
MW304.29 g/mol
LogP2.40
Rot. Bonds3

About (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128983034) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128983034
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2C(F)(F)F)C[C@H]1C(N)=O
InChIInChI=1S/C14H16F4N2O/c1-8-5-20(7-11(8)13(19)21)6-9-2-3-10(15)4-12(9)14(16,17)18/h2-4,8,11H,5-7H2,1H3,(H2,19,21)/t8-,11-/m1/s1
InChIKeyBBOJCUARIUVWME-LDYMZIIASA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086257
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
(3S,4S)-1-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-4-methylpyrrolidine-3-carboxamide
CID 154745401
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide (CID 128983034) is (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(Cc2ccc(F)cc2C(F)(F)F)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is BBOJCUARIUVWME-LDYMZIIASA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-8-5-20(7-11(8)13(19)21)6-9-2-3-10(15)4-12(9)14(16,17)18/h2-4,8,11H,5-7H2,1H3,(H2,19,21)/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 304.29 g/mol, XLogP of 2.40, 3 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-2-(trifluoromethyl)phenyl]methyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128983034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).