6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C28H29ClF3N3O2 — CID 67384301

IUPAC6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12
InChIInChI=1S/C28H29ClF3N3O2/c29-20-7-8-24-22(16-20)25(27(36)37)23(26(33-24)18-5-4-6-19(15-18)28(30,31)32)17-34-13-9-21(10-14-34)35-11-2-1-3-12-35/h4-8,15-16,21H,1-3,9-14,17H2,(H,36,37)
InChIKeyYJKLEOPNSMLNGQ-UHFFFAOYSA-N
MW532.01 g/mol
LogP6.72
Rot. Bonds5

About 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67384301) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67384301
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12
InChIInChI=1S/C28H29ClF3N3O2/c29-20-7-8-24-22(16-20)25(27(36)37)23(26(33-24)18-5-4-6-19(15-18)28(30,31)32)17-34-13-9-21(10-14-34)35-11-2-1-3-12-35/h4-8,15-16,21H,1-3,9-14,17H2,(H,36,37)
InChIKeyYJKLEOPNSMLNGQ-UHFFFAOYSA-N
XLogP6.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67384301) is 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is O=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is YJKLEOPNSMLNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c29-20-7-8-24-22(16-20)25(27(36)37)23(26(33-24)18-5-4-6-19(15-18)28(30,31)32)17-34-13-9-21(10-14-34)35-11-2-1-3-12-35/h4-8,15-16,21H,1-3,9-14,17H2,(H,36,37).
What are the key properties of 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 532.01 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67384301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).