N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C25H36ClF3N2 — CID 58458072

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 58458072) has the molecular formula C25H36ClF3N2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
• PubChem CID: 58458072
• Molecular Formula: C25H36ClF3N2
• Molecular Weight: 457.02 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NC1=CC=C(C(F)(F)F)CC1
• InChI: InChI=1S/C25H36ClF3N2/c1-17(2)23(30-21-11-7-19(8-12-21)25(27,28)29)15-31-14-13-22(24(3,4)16-31)18-5-9-20(26)10-6-18/h5-7,9,11,17,20,22-23,30H,8,10,12-16H2,1-4H3/t20?,22-,23+/m1/s1
• InChIKey: KOZYSNGRFAPMIG-LQKDOSGMSA-N
• XLogP: 6.61
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.02
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 58458072) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

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

The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)NC1=CC=C(C(F)(F)F)CC1.

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

The InChIKey is KOZYSNGRFAPMIG-LQKDOSGMSA-N. The full InChI is InChI=1S/C25H36ClF3N2/c1-17(2)23(30-21-11-7-19(8-12-21)25(27,28)29)15-31-14-13-22(24(3,4)16-31)18-5-9-20(26)10-6-18/h5-7,9,11,17,20,22-23,30H,8,10,12-16H2,1-4H3/t20?,22-,23+/m1/s1.

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

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 457.02 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 58458072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).