4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid

C26H30ClFN2O3S — CID 20796640

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCCc4ccsc4)CC3)c2c1
InChIInChI=1S/C26H30ClFN2O3S/c1-33-19-4-5-23-20(15-19)24(21(27)16-29-23)22(28)6-8-26(25(31)32)9-12-30(13-10-26)11-2-3-18-7-14-34-17-18/h4-5,7,14-17,22H,2-3,6,8-13H2,1H3,(H,31,32)/t22-/m1/s1
InChIKeyYZGUTYARJBUELH-JOCHJYFZSA-N
MW505.06 g/mol
LogP6.55
Rot. Bonds10

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid (PubChem CID 20796640) has the molecular formula C26H30ClFN2O3S and a molecular weight of 505.06 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid
PubChem CID20796640
Molecular FormulaC26H30ClFN2O3S
Molecular Weight505.06 g/mol
Exact Mass504.16
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCCc4ccsc4)CC3)c2c1
InChIInChI=1S/C26H30ClFN2O3S/c1-33-19-4-5-23-20(15-19)24(21(27)16-29-23)22(28)6-8-26(25(31)32)9-12-30(13-10-26)11-2-3-18-7-14-34-17-18/h4-5,7,14-17,22H,2-3,6,8-13H2,1H3,(H,31,32)/t22-/m1/s1
InChIKeyYZGUTYARJBUELH-JOCHJYFZSA-N
XLogP6.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 20796577
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22468425
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22470946
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20797127
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-4-ylpropyl)piperidin-4-yl]methanol
CID 22468691
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22468775
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20796476

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid (CID 20796640) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCCc4ccsc4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid?
The InChIKey is YZGUTYARJBUELH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClFN2O3S/c1-33-19-4-5-23-20(15-19)24(21(27)16-29-23)22(28)6-8-26(25(31)32)9-12-30(13-10-26)11-2-3-18-7-14-34-17-18/h4-5,7,14-17,22H,2-3,6,8-13H2,1H3,(H,31,32)/t22-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid has a molecular weight of 505.06 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-thiophen-3-ylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20796640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).