2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid

C28H31ClF3N3O3 — CID 20796326

IUPAC2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H31ClF3N3O3/c1-38-21-2-3-25-22(15-21)27(23(29)17-34-25)24(32)4-5-28(16-26(36)37)6-9-35(10-7-28)11-8-33-20-13-18(30)12-19(31)14-20/h2-3,12-15,17,24,33H,4-11,16H2,1H3,(H,36,37)/t24-/m1/s1
InChIKeyWOHWVXRBQSTTCK-XMMPIXPASA-N
MW550.02 g/mol
LogP6.63
Rot. Bonds11

About 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 20796326) has the molecular formula C28H31ClF3N3O3 and a molecular weight of 550.02 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID20796326
Molecular FormulaC28H31ClF3N3O3
Molecular Weight550.02 g/mol
Exact Mass549.20
IUPAC Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H31ClF3N3O3/c1-38-21-2-3-25-22(15-21)27(23(29)17-34-25)24(32)4-5-28(16-26(36)37)6-9-35(10-7-28)11-8-33-20-13-18(30)12-19(31)14-20/h2-3,12-15,17,24,33H,4-11,16H2,1H3,(H,36,37)/t24-/m1/s1
InChIKeyWOHWVXRBQSTTCK-XMMPIXPASA-N
XLogP6.63
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
CID 22468673
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20796327
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-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470813
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-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22470937
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-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468620
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-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796717
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22468775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is WOHWVXRBQSTTCK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31ClF3N3O3/c1-38-21-2-3-25-22(15-21)27(23(29)17-34-25)24(32)4-5-28(16-26(36)37)6-9-35(10-7-28)11-8-33-20-13-18(30)12-19(31)14-20/h2-3,12-15,17,24,33H,4-11,16H2,1H3,(H,36,37)/t24-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid?
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 550.02 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20796326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).