2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

C26H27ClF3NO2 — CID 89305123

About 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid

2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (PubChem CID 89305123) has the molecular formula C26H27ClF3NO2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
• PubChem CID: 89305123
• Molecular Formula: C26H27ClF3NO2
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid
• SMILES: C=C(C)C#C[C@@H](c1ccccc1Cl)N1CC[C@H](CC(=O)O)C[C@@H]1C1C=CC(C(F)(F)F)=CC1
• InChI: InChI=1S/C26H27ClF3NO2/c1-17(2)7-12-23(21-5-3-4-6-22(21)27)31-14-13-18(16-25(32)33)15-24(31)19-8-10-20(11-9-19)26(28,29)30/h3-6,8,10-11,18-19,23-24H,1,9,13-16H2,2H3,(H,32,33)/t18-,19?,23-,24+/m0/s1
• InChIKey: MSCNKPMJRHEZID-JZUKWQHUSA-N
• XLogP: 6.58
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid (CID 89305123) is 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is C=C(C)C#C[C@@H](c1ccccc1Cl)N1CC[C@H](CC(=O)O)C[C@@H]1C1C=CC(C(F)(F)F)=CC1.

What is the InChIKey of 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?

The InChIKey is MSCNKPMJRHEZID-JZUKWQHUSA-N. The full InChI is InChI=1S/C26H27ClF3NO2/c1-17(2)7-12-23(21-5-3-4-6-22(21)27)31-14-13-18(16-25(32)33)15-24(31)19-8-10-20(11-9-19)26(28,29)30/h3-6,8,10-11,18-19,23-24H,1,9,13-16H2,2H3,(H,32,33)/t18-,19?,23-,24+/m0/s1.

What are the key properties of 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid?

2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid has a molecular weight of 477.95 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-1-[(1S)-1-(2-chlorophenyl)-4-methylpent-4-en-2-ynyl]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 89305123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).