(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine

C31H33F7N2 — CID 11844468

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine (PubChem CID 11844468) has the molecular formula C31H33F7N2 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine.

Molecular Properties

• Compound Name: (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine
• PubChem CID: 11844468
• Molecular Formula: C31H33F7N2
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.25
• IUPAC Name: (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine
• SMILES: C[C@@H]1CN(CCC(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H33F7N2/c1-21-20-40(14-12-29(21)24-5-3-2-4-6-24)13-11-25(23-7-9-28(32)10-8-23)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,25,29,39H,11-14,18-20H2,1H3/t21-,25?,29+/m1/s1
• InChIKey: ZMMQSBUIFMJUKH-DQJFDINASA-N
• XLogP: 8.25
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine?

The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine (CID 11844468) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine.

What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine?

The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine is C[C@@H]1CN(CCC(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1.

What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine?

The InChIKey is ZMMQSBUIFMJUKH-DQJFDINASA-N. The full InChI is InChI=1S/C31H33F7N2/c1-21-20-40(14-12-29(21)24-5-3-2-4-6-24)13-11-25(23-7-9-28(32)10-8-23)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,25,29,39H,11-14,18-20H2,1H3/t21-,25?,29+/m1/s1.

What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine?

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine has a molecular weight of 566.61 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-[(3S,4S)-3-methyl-4-phenylpiperidin-1-yl]butan-1-amine is sourced from PubChem (CID 11844468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).