(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H12ClF3N2O2 — CID 122064023

IUPAC(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2/c16-8-1-2-12-9(5-8)13(3-4-20-12)21-6-10(14(22)23)11(7-21)15(17,18)19/h1-5,10-11H,6-7H2,(H,22,23)/t10-,11-/m1/s1
InChIKeyBVDHVBPBYBCNQE-GHMZBOCLSA-N
MW344.72 g/mol
LogP3.59
Rot. Bonds2

About (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064023) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064023
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2/c16-8-1-2-12-9(5-8)13(3-4-20-12)21-6-10(14(22)23)11(7-21)15(17,18)19/h1-5,10-11H,6-7H2,(H,22,23)/t10-,11-/m1/s1
InChIKeyBVDHVBPBYBCNQE-GHMZBOCLSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloroquinolin-4-yl)piperidine-4-carboxylic acid
CID 71563708
1-(7-chloroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673359
(3S,4R)-1-(6-chloroquinolin-4-yl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155909727
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
4-(azepan-1-yl)-6-chloroquinoline
CID 110434360
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063676
1-(7-chloroquinolin-4-yl)azetidin-3-amine
CID 63759432
4-(4-benzylpiperazin-1-yl)-6-chloroquinoline
CID 43840532
methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
CID 133333942
(3aR,5R,6R,7aS)-2-(6-chloroquinolin-4-yl)-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172665115
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064023) is (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccnc3ccc(Cl)cc23)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVDHVBPBYBCNQE-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c16-8-1-2-12-9(5-8)13(3-4-20-12)21-6-10(14(22)23)11(7-21)15(17,18)19/h1-5,10-11H,6-7H2,(H,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 344.72 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).