4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

C28H25ClF4N2O3 — CID 22470986

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H25ClF4N2O3/c1-38-18-4-5-25-20(15-18)26(21(29)16-34-25)22(31)6-7-28(27(36)37)8-11-35(12-9-28)10-2-3-19-23(32)13-17(30)14-24(19)33/h4-5,13-16,22H,6-12H2,1H3,(H,36,37)
InChIKeyQMHVNMTXHQRMCA-UHFFFAOYSA-N
MW548.96 g/mol
LogP6.32
Rot. Bonds7

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 22470986) has the molecular formula C28H25ClF4N2O3 and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
PubChem CID22470986
Molecular FormulaC28H25ClF4N2O3
Molecular Weight548.96 g/mol
Exact Mass548.15
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H25ClF4N2O3/c1-38-18-4-5-25-20(15-18)26(21(29)16-34-25)22(31)6-7-28(27(36)37)8-11-35(12-9-28)10-2-3-19-23(32)13-17(30)14-24(19)33/h4-5,13-16,22H,6-12H2,1H3,(H,36,37)
InChIKeyQMHVNMTXHQRMCA-UHFFFAOYSA-N
XLogP6.32
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (CID 22470986) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
The InChIKey is QMHVNMTXHQRMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N2O3/c1-38-18-4-5-25-20(15-18)26(21(29)16-34-25)22(31)6-7-28(27(36)37)8-11-35(12-9-28)10-2-3-19-23(32)13-17(30)14-24(19)33/h4-5,13-16,22H,6-12H2,1H3,(H,36,37).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 548.96 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).