[3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol

C31H50F3N3O — CID 123913652

About [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol

[3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol (PubChem CID 123913652) has the molecular formula C31H50F3N3O and a molecular weight of 537.76 g/mol. Its IUPAC name is [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol.

Molecular Properties

• Compound Name: [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
• PubChem CID: 123913652
• Molecular Formula: C31H50F3N3O
• Molecular Weight: 537.76 g/mol
• Exact Mass: 537.39
• IUPAC Name: [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol
• SMILES: CC1CCC(C(O)C2CCC(C3=CCC(C4CCNC4)C3)C(C(F)(F)F)C2)CC1C(N)C1=CC(N)CCC1
• InChI: InChI=1S/C31H50F3N3O/c1-18-5-6-22(15-27(18)29(36)21-3-2-4-25(35)14-21)30(38)23-9-10-26(28(16-23)31(32,33)34)20-8-7-19(13-20)24-11-12-37-17-24/h8,14,18-19,22-30,37-38H,2-7,9-13,15-17,35-36H2,1H3
• InChIKey: VWGWZMFFDBNTME-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 84.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol?

The IUPAC name of [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol (CID 123913652) is [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol.

What is the SMILES notation for [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol?

The canonical SMILES for [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol is CC1CCC(C(O)C2CCC(C3=CCC(C4CCNC4)C3)C(C(F)(F)F)C2)CC1C(N)C1=CC(N)CCC1.

What is the InChIKey of [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol?

The InChIKey is VWGWZMFFDBNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50F3N3O/c1-18-5-6-22(15-27(18)29(36)21-3-2-4-25(35)14-21)30(38)23-9-10-26(28(16-23)31(32,33)34)20-8-7-19(13-20)24-11-12-37-17-24/h8,14,18-19,22-30,37-38H,2-7,9-13,15-17,35-36H2,1H3.

What are the key properties of [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol?

[3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol has a molecular weight of 537.76 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[amino-(3-aminocyclohexen-1-yl)methyl]-4-methylcyclohexyl]-[4-(4-pyrrolidin-3-ylcyclopenten-1-yl)-3-(trifluoromethyl)cyclohexyl]methanol is sourced from PubChem (CID 123913652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).