(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide

C14H15F3N2O3 — CID 128988770

IUPAC(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(N)=O
InChIInChI=1S/C14H15F3N2O3/c1-8-6-19(7-10(8)12(18)20)13(21)9-4-2-3-5-11(9)22-14(15,16)17/h2-5,8,10H,6-7H2,1H3,(H2,18,20)/t8-,10-/m1/s1
InChIKeyKPAZYRIOSSIOPP-PSASIEDQSA-N
MW316.28 g/mol
LogP1.78
Rot. Bonds3

About (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide

(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide (PubChem CID 128988770) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
PubChem CID128988770
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(N)=O
InChIInChI=1S/C14H15F3N2O3/c1-8-6-19(7-10(8)12(18)20)13(21)9-4-2-3-5-11(9)22-14(15,16)17/h2-5,8,10H,6-7H2,1H3,(H2,18,20)/t8-,10-/m1/s1
InChIKeyKPAZYRIOSSIOPP-PSASIEDQSA-N
XLogP1.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984117
(2R)-1-methyl-4-[2-(trifluoromethoxy)benzoyl]piperazine-2-carbonitrile
CID 125138052
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethoxyphenyl)methanone
CID 103576058
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide (CID 128988770) is (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2ccccc2OC(F)(F)F)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide?
The InChIKey is KPAZYRIOSSIOPP-PSASIEDQSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-8-6-19(7-10(8)12(18)20)13(21)9-4-2-3-5-11(9)22-14(15,16)17/h2-5,8,10H,6-7H2,1H3,(H2,18,20)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide has a molecular weight of 316.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 128988770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).