[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone

C32H27ClF4N2O2 — CID 59438187

About [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone

[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone (PubChem CID 59438187) has the molecular formula C32H27ClF4N2O2 and a molecular weight of 583.03 g/mol. Its IUPAC name is [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone
• PubChem CID: 59438187
• Molecular Formula: C32H27ClF4N2O2
• Molecular Weight: 583.03 g/mol
• Exact Mass: 582.17
• IUPAC Name: [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone
• SMILES: C[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H27ClF4N2O2/c1-20(41-30-15-10-25(18-38-30)32(35,36)37)28-16-17-39(19-29(28)23-6-11-26(33)12-7-23)31(40)24-4-2-21(3-5-24)22-8-13-27(34)14-9-22/h2-15,18,20,28-29H,16-17,19H2,1H3/t20-,28+,29+/m0/s1
• InChIKey: MWHLDJBUWHEFLN-XYQOHPTNSA-N
• XLogP: 8.27
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone?

The IUPAC name of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone (CID 59438187) is [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone.

What is the SMILES notation for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone?

The canonical SMILES for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone is C[C@H](Oc1ccc(C(F)(F)F)cn1)[C@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone?

The InChIKey is MWHLDJBUWHEFLN-XYQOHPTNSA-N. The full InChI is InChI=1S/C32H27ClF4N2O2/c1-20(41-30-15-10-25(18-38-30)32(35,36)37)28-16-17-39(19-29(28)23-6-11-26(33)12-7-23)31(40)24-4-2-21(3-5-24)22-8-13-27(34)14-9-22/h2-15,18,20,28-29H,16-17,19H2,1H3/t20-,28+,29+/m0/s1.

What are the key properties of [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone?

[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone has a molecular weight of 583.03 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 59438187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).