2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 152768495) has the molecular formula C31H35F2N3O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
PubChem CID	152768495
Molecular Formula	C31H35F2N3O3
Molecular Weight	535.64 g/mol
Exact Mass	535.26
IUPAC Name	2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc(C(CCC3CCN(CC#Cc4cc(F)cc(F)c4)C[C@@H]3CC(=O)O)N(C)C)c2c1
InChI	InChI=1S/C31H35F2N3O3/c1-35(2)30(27-10-12-34-29-8-7-26(39-3)19-28(27)29)9-6-22-11-14-36(20-23(22)17-31(37)38)13-4-5-21-15-24(32)18-25(33)16-21/h7-8,10,12,15-16,18-19,22-23,30H,6,9,11,13-14,17,20H2,1-3H3,(H,37,38)/t22?,23-,30?/m0/s1
InChIKey	GWTBIWNVEDJLJS-VLXMWBNISA-N
XLogP	5.37
TPSA	65.90 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 152768495) is 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(CCC3CCN(CC#Cc4cc(F)cc(F)c4)C[C@@H]3CC(=O)O)N(C)C)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is GWTBIWNVEDJLJS-VLXMWBNISA-N. The full InChI is InChI=1S/C31H35F2N3O3/c1-35(2)30(27-10-12-34-29-8-7-26(39-3)19-28(27)29)9-6-22-11-14-36(20-23(22)17-31(37)38)13-4-5-21-15-24(32)18-25(33)16-21/h7-8,10,12,15-16,18-19,22-23,30H,6,9,11,13-14,17,20H2,1-3H3,(H,37,38)/t22?,23-,30?/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 535.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)prop-2-ynyl]-4-[3-(dimethylamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 152768495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).