2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

C29H31ClF4N2O3 — CID 22470937

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H31ClF4N2O3/c1-39-19-4-5-26-21(15-19)28(22(30)17-35-26)23(32)6-7-29(16-27(37)38)8-11-36(12-9-29)10-2-3-20-24(33)13-18(31)14-25(20)34/h4-5,13-15,17,23H,2-3,6-12,16H2,1H3,(H,37,38)
InChIKeyTXRXMIGQOKZYJH-UHFFFAOYSA-N
MW567.02 g/mol
LogP7.29
Rot. Bonds11

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (PubChem CID 22470937) has the molecular formula C29H31ClF4N2O3 and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
PubChem CID22470937
Molecular FormulaC29H31ClF4N2O3
Molecular Weight567.02 g/mol
Exact Mass566.20
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C29H31ClF4N2O3/c1-39-19-4-5-26-21(15-19)28(22(30)17-35-26)23(32)6-7-29(16-27(37)38)8-11-36(12-9-29)10-2-3-20-24(33)13-18(31)14-25(20)34/h4-5,13-15,17,23H,2-3,6-12,16H2,1H3,(H,37,38)
InChIKeyTXRXMIGQOKZYJH-UHFFFAOYSA-N
XLogP7.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 20796439
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22470190
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22469676
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20796323
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470904
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796326
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22471093
2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22468507
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[4-(4-fluorophenyl)butyl]piperidin-4-yl]methanol
CID 20796650
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (CID 22470937) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(CC(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?
The InChIKey is TXRXMIGQOKZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF4N2O3/c1-39-19-4-5-26-21(15-19)28(22(30)17-35-26)23(32)6-7-29(16-27(37)38)8-11-36(12-9-29)10-2-3-20-24(33)13-18(31)14-25(20)34/h4-5,13-15,17,23H,2-3,6-12,16H2,1H3,(H,37,38).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid has a molecular weight of 567.02 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).