2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

C28H30F5N3O3 — CID 22470813

IUPAC2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(C(F)CCC3(CC(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H30F5N3O3/c1-39-18-2-3-24-19(14-18)26(23(33)16-35-24)20(30)4-5-28(15-25(37)38)6-9-36(10-7-28)11-8-34-27-21(31)12-17(29)13-22(27)32/h2-3,12-14,16,20,34H,4-11,15H2,1H3,(H,37,38)
InChIKeyQIBAKXWBWNCVJE-UHFFFAOYSA-N
MW551.56 g/mol
LogP6.26
Rot. Bonds11

About 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 22470813) has the molecular formula C28H30F5N3O3 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID22470813
Molecular FormulaC28H30F5N3O3
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC Name2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(C(F)CCC3(CC(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H30F5N3O3/c1-39-18-2-3-24-19(14-18)26(23(33)16-35-24)20(30)4-5-28(15-25(37)38)6-9-36(10-7-28)11-8-34-27-21(31)12-17(29)13-22(27)32/h2-3,12-14,16,20,34H,4-11,15H2,1H3,(H,37,38)
InChIKeyQIBAKXWBWNCVJE-UHFFFAOYSA-N
XLogP6.26
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468620
2-[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]acetic acid
CID 22468673
2-[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470057
[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 20796187
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
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-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22471278
2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22471670
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-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
CID 22471207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(F)c(C(F)CCC3(CC(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is QIBAKXWBWNCVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O3/c1-39-18-2-3-24-19(14-18)26(23(33)16-35-24)20(30)4-5-28(15-25(37)38)6-9-36(10-7-28)11-8-34-27-21(31)12-17(29)13-22(27)32/h2-3,12-14,16,20,34H,4-11,15H2,1H3,(H,37,38).
What are the key properties of 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 551.56 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).