2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

C28H31F4N3O3 — CID 22470168

IUPAC2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C28H31F4N3O3/c1-38-19-4-5-24-21(15-19)20(23(31)17-34-24)3-2-6-28(16-26(36)37)7-10-35(11-8-28)12-9-33-25-14-18(29)13-22(30)27(25)32/h4-5,13-15,17,33H,2-3,6-12,16H2,1H3,(H,36,37)
InChIKeyDSMRQPZVNSCDLT-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.79
Rot. Bonds11

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 22470168) has the molecular formula C28H31F4N3O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID22470168
Molecular FormulaC28H31F4N3O3
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C28H31F4N3O3/c1-38-19-4-5-24-21(15-19)20(23(31)17-34-24)3-2-6-28(16-26(36)37)7-10-35(11-8-28)12-9-33-25-14-18(29)13-22(30)27(25)32/h4-5,13-15,17,33H,2-3,6-12,16H2,1H3,(H,36,37)
InChIKeyDSMRQPZVNSCDLT-UHFFFAOYSA-N
XLogP5.79
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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-[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-[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
2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22470683
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468615
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22468939
N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 22470286
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22469544
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-[(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-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 20796717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid (CID 22470168) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(F)c(CCCC3(CC(=O)O)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1.
What is the InChIKey of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DSMRQPZVNSCDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O3/c1-38-19-4-5-24-21(15-19)20(23(31)17-34-24)3-2-6-28(16-26(36)37)7-10-35(11-8-28)12-9-33-25-14-18(29)13-22(30)27(25)32/h4-5,13-15,17,33H,2-3,6-12,16H2,1H3,(H,36,37).
What are the key properties of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid?
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 533.57 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22470168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).