2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 70173961) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid
PubChem CID	70173961
Molecular Formula	C30H31F3N2O4
Molecular Weight	540.58 g/mol
Exact Mass	540.22
IUPAC Name	2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(C(F)(F)F)cc4)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C30H31F3N2O4/c1-39-24-9-10-27-26(18-24)25(12-14-34-27)28(36)11-6-21-13-16-35(19-22(21)17-29(37)38)15-2-3-20-4-7-23(8-5-20)30(31,32)33/h4-5,7-10,12,14,18,21-22,28,36H,6,11,13,15-17,19H2,1H3,(H,37,38)/t21?,22-,28-/m0/s1
InChIKey	WIYKOJXEPCVSSW-MVEWVTEXSA-N
XLogP	5.54
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid (CID 70173961) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccc(C(F)(F)F)cc4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is WIYKOJXEPCVSSW-MVEWVTEXSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-39-24-9-10-27-26(18-24)25(12-14-34-27)28(36)11-6-21-13-16-35(19-22(21)17-29(37)38)15-2-3-20-4-7-23(8-5-20)30(31,32)33/h4-5,7-10,12,14,18,21-22,28,36H,6,11,13,15-17,19H2,1H3,(H,37,38)/t21?,22-,28-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 540.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).