(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H28ClFN2O3 — CID 70172848

IUPAC(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccccc4Cl)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H28ClFN2O3/c1-35-21-9-11-27-23(17-21)22(12-14-31-27)26(30)10-8-19-13-16-32(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9,11-12,14,17,19,24,26H,8,10,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,26?/m1/s1
InChIKeyXMKCVDSNCVQZIR-VONFDHPCSA-N
MW494.99 g/mol
LogP5.76
Rot. Bonds7

About (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70172848) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70172848
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccccc4Cl)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H28ClFN2O3/c1-35-21-9-11-27-23(17-21)22(12-14-31-27)26(30)10-8-19-13-16-32(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9,11-12,14,17,19,24,26H,8,10,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,26?/m1/s1
InChIKeyXMKCVDSNCVQZIR-VONFDHPCSA-N
XLogP5.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70176098
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346809
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346804
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172421
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21346986
(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346768
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346977
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172746
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70174380
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70173949
(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347323
(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172689

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70172848) is (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccccc4Cl)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is XMKCVDSNCVQZIR-VONFDHPCSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-35-21-9-11-27-23(17-21)22(12-14-31-27)26(30)10-8-19-13-16-32(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9,11-12,14,17,19,24,26H,8,10,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,26?/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 494.99 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70172848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).