2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine

C34H38F7N3 — CID 22293501

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine

2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine (PubChem CID 22293501) has the molecular formula C34H38F7N3 and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine
• PubChem CID: 22293501
• Molecular Formula: C34H38F7N3
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine
• SMILES: NC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C34H38F7N3/c35-29-8-6-24(7-9-29)25-12-16-44(17-13-25)30-10-14-32(15-11-30,26-4-2-1-3-5-26)22-43-31(42)20-23-18-27(33(36,37)38)21-28(19-23)34(39,40)41/h1-9,18-19,21,25,30-31,43H,10-17,20,22,42H2
• InChIKey: NHZGXXIXXGLQMY-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine (CID 22293501) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine is NC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine?

The InChIKey is NHZGXXIXXGLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F7N3/c35-29-8-6-24(7-9-29)25-12-16-44(17-13-25)30-10-14-32(15-11-30,26-4-2-1-3-5-26)22-43-31(42)20-23-18-27(33(36,37)38)21-28(19-23)34(39,40)41/h1-9,18-19,21,25,30-31,43H,10-17,20,22,42H2.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine?

2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine has a molecular weight of 621.69 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-N'-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]ethane-1,1-diamine is sourced from PubChem (CID 22293501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).