3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

About 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175363) has the molecular formula C30H31Cl2FN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
PubChem CID	70175363
Molecular Formula	C30H31Cl2FN2O3
Molecular Weight	557.49 g/mol
Exact Mass	556.17
IUPAC Name	3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(Cl)c(Cl)c4)C[C@H]3CCC(=O)O)c2c1
InChI	InChI=1S/C30H31Cl2FN2O3/c1-38-23-7-10-29-25(18-23)24(12-14-34-29)28(33)9-5-21-13-16-35(19-22(21)6-11-30(36)37)15-2-3-20-4-8-26(31)27(32)17-20/h4,7-8,10,12,14,17-18,21-22,28H,5-6,9,11,13,15-16,19H2,1H3,(H,36,37)/t21-,22-,28-/m1/s1
InChIKey	JGEHJFGTFBXSIH-DQCZWYHMSA-N
XLogP	7.20
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175363) is 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(Cl)c(Cl)c4)C[C@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is JGEHJFGTFBXSIH-DQCZWYHMSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O3/c1-38-23-7-10-29-25(18-23)24(12-14-34-29)28(33)9-5-21-13-16-35(19-22(21)6-11-30(36)37)15-2-3-20-4-8-26(31)27(32)17-20/h4,7-8,10,12,14,17-18,21-22,28H,5-6,9,11,13,15-16,19H2,1H3,(H,36,37)/t21-,22-,28-/m1/s1.

What are the key properties of 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 557.49 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).