(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H14ClF3N2O3 — CID 120951694

IUPAC(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cncc(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O3/c19-13-3-1-10(2-4-13)11-5-12(7-23-6-11)16(25)24-8-14(17(26)27)15(9-24)18(20,21)22/h1-7,14-15H,8-9H2,(H,26,27)/t14-,15-/m1/s1
InChIKeyKMWMDJFROIEIQT-HUUCEWRRSA-N
MW398.77 g/mol
LogP3.74
Rot. Bonds3

About (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951694) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951694
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC Name(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cncc(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O3/c19-13-3-1-10(2-4-13)11-5-12(7-23-6-11)16(25)24-8-14(17(26)27)15(9-24)18(20,21)22/h1-7,14-15H,8-9H2,(H,26,27)/t14-,15-/m1/s1
InChIKeyKMWMDJFROIEIQT-HUUCEWRRSA-N
XLogP3.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-chlorophenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 42845797
[5-(4-chlorophenyl)-3-pyridinyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 136582281
[5-(4-chlorophenyl)-3-pyridinyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 126788593
4-[5-(4-chlorophenyl)pyridine-3-carbonyl]-6-methylpiperazin-2-one
CID 146147832
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
4-[5-(4-chlorophenyl)pyridine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
CID 136514396
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 120818883
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951011
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951216

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951694) is (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cncc(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KMWMDJFROIEIQT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c19-13-3-1-10(2-4-13)11-5-12(7-23-6-11)16(25)24-8-14(17(26)27)15(9-24)18(20,21)22/h1-7,14-15H,8-9H2,(H,26,27)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.77 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-(4-chlorophenyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).