(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H11ClF4N2O2 — CID 120949538

IUPAC(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H11ClF4N2O2/c14-10-6(2-1-3-9(10)15)12(22)20-4-7(11(19)21)8(5-20)13(16,17)18/h1-3,7-8H,4-5H2,(H2,19,21)/t7-,8-/m1/s1
InChIKeyXLJITWXMECUTNZ-HTQZYQBOSA-N
MW338.69 g/mol
LogP2.21
Rot. Bonds2

About (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949538) has the molecular formula C13H11ClF4N2O2 and a molecular weight of 338.69 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949538
Molecular FormulaC13H11ClF4N2O2
Molecular Weight338.69 g/mol
Exact Mass338.04
IUPAC Name(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H11ClF4N2O2/c14-10-6(2-1-3-9(10)15)12(22)20-4-7(11(19)21)8(5-20)13(16,17)18/h1-3,7-8H,4-5H2,(H2,19,21)/t7-,8-/m1/s1
InChIKeyXLJITWXMECUTNZ-HTQZYQBOSA-N
XLogP2.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564485
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
2-[[(3S,4R)-1-(2-chloro-3-fluorobenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324962
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
(3S,4S)-1-(1-tert-butyl-3-methylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949479
(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963584
(2-chloro-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934491
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949538) is (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is XLJITWXMECUTNZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H11ClF4N2O2/c14-10-6(2-1-3-9(10)15)12(22)20-4-7(11(19)21)8(5-20)13(16,17)18/h1-3,7-8H,4-5H2,(H2,19,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 338.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-3-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).