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

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

2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21346820) has the molecular formula C29H29Cl2FN2O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
PubChem CID	21346820
Molecular Formula	C29H29Cl2FN2O3
Molecular Weight	543.47 g/mol
Exact Mass	542.15
IUPAC Name	2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(Cl)c(Cl)c4)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C29H29Cl2FN2O3/c1-37-22-6-9-28-24(17-22)23(10-12-33-28)27(32)8-5-20-11-14-34(18-21(20)16-29(35)36)13-2-3-19-4-7-25(30)26(31)15-19/h4,6-7,9-10,12,15,17,20-21,27H,5,8,11,13-14,16,18H2,1H3,(H,35,36)/t20-,21+,27-/m1/s1
InChIKey	GIWCTKDDEOXGDX-PBDKAQRYSA-N
XLogP	6.81
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	6.81
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 2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21346820) is 2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

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

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

The InChIKey is GIWCTKDDEOXGDX-PBDKAQRYSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O3/c1-37-22-6-9-28-24(17-22)23(10-12-33-28)27(32)8-5-20-11-14-34(18-21(20)16-29(35)36)13-2-3-19-4-7-25(30)26(31)15-19/h4,6-7,9-10,12,15,17,20-21,27H,5,8,11,13-14,16,18H2,1H3,(H,35,36)/t20-,21+,27-/m1/s1.

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

2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 543.47 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3,4-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).