3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine

C26H43ClF3N3S — CID 58457520

About 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine

3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine (PubChem CID 58457520) has the molecular formula C26H43ClF3N3S and a molecular weight of 522.17 g/mol. Its IUPAC name is 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine
• PubChem CID: 58457520
• Molecular Formula: C26H43ClF3N3S
• Molecular Weight: 522.17 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NSC(F)(F)F)C=CC1
• InChI: InChI=1S/C26H43ClF3N3S/c1-18(2)24(31-15-19-6-5-7-22(14-19)32-34-26(28,29)30)16-33-13-12-23(25(3,4)17-33)20-8-10-21(27)11-9-20/h5,7,14,18-21,23-24,31-32H,6,8-13,15-17H2,1-4H3/t19?,20?,21?,23?,24-/m0/s1
• InChIKey: FUTRNZPCGNZKHY-OMWVBJPMSA-N
• XLogP: 6.96
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.17
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The IUPAC name of 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine (CID 58457520) is 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NSC(F)(F)F)C=CC1.

What is the InChIKey of 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The InChIKey is FUTRNZPCGNZKHY-OMWVBJPMSA-N. The full InChI is InChI=1S/C26H43ClF3N3S/c1-18(2)24(31-15-19-6-5-7-22(14-19)32-34-26(28,29)30)16-33-13-12-23(25(3,4)17-33)20-8-10-21(27)11-9-20/h5,7,14,18-21,23-24,31-32H,6,8-13,15-17H2,1-4H3/t19?,20?,21?,23?,24-/m0/s1.

What are the key properties of 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine?

3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 522.17 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 58457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).