2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C30H29ClF4N2O3 — CID 21346787

About 2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21346787) has the molecular formula C30H29ClF4N2O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]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-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 21346787
• Molecular Formula: C30H29ClF4N2O3
• Molecular Weight: 577.02 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]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#Cc4cc(C(F)(F)F)ccc4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H29ClF4N2O3/c1-40-23-6-9-28-25(17-23)24(10-12-36-28)27(32)8-4-19-11-14-37(18-21(19)16-29(38)39)13-2-3-20-15-22(30(33,34)35)5-7-26(20)31/h5-7,9-10,12,15,17,19,21,27H,4,8,11,13-14,16,18H2,1H3,(H,38,39)/t19-,21+,27-/m1/s1
• InChIKey: KQFOKHUITZUAKG-WXJXEWBDSA-N
• XLogP: 7.17
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.02
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]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-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21346787) is 2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]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-[2-chloro-5-(trifluoromethyl)phenyl]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-[2-chloro-5-(trifluoromethyl)phenyl]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#Cc4cc(C(F)(F)F)ccc4Cl)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is KQFOKHUITZUAKG-WXJXEWBDSA-N. The full InChI is InChI=1S/C30H29ClF4N2O3/c1-40-23-6-9-28-25(17-23)24(10-12-36-28)27(32)8-4-19-11-14-37(18-21(19)16-29(38)39)13-2-3-20-15-22(30(33,34)35)5-7-26(20)31/h5-7,9-10,12,15,17,19,21,27H,4,8,11,13-14,16,18H2,1H3,(H,38,39)/t19-,21+,27-/m1/s1.

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

2-[(3R,4R)-1-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 577.02 g/mol, XLogP of 7.17, 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-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).