(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine

C25H40ClFN2O — CID 58458007

About (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58458007) has the molecular formula C25H40ClFN2O and a molecular weight of 439.06 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine
• PubChem CID: 58458007
• Molecular Formula: C25H40ClFN2O
• Molecular Weight: 439.06 g/mol
• Exact Mass: 438.28
• IUPAC Name: (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine
• SMILES: COC1C=CC(CCN[C@@H](CN2CCC(C3C=C(F)C(Cl)=CC3)CC2)C(C)C)CC1
• InChI: InChI=1S/C25H40ClFN2O/c1-18(2)25(28-13-10-19-4-7-22(30-3)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)24(27)16-21/h4,7,9,16,18-22,25,28H,5-6,8,10-15,17H2,1-3H3/t19?,21?,22?,25-/m0/s1
• InChIKey: SNFJSRCQUQFLOI-JNEKPGMPSA-N
• XLogP: 5.68
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.06
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine (CID 58458007) is (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine is COC1C=CC(CCN[C@@H](CN2CCC(C3C=C(F)C(Cl)=CC3)CC2)C(C)C)CC1.

What is the InChIKey of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?

The InChIKey is SNFJSRCQUQFLOI-JNEKPGMPSA-N. The full InChI is InChI=1S/C25H40ClFN2O/c1-18(2)25(28-13-10-19-4-7-22(30-3)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)24(27)16-21/h4,7,9,16,18-22,25,28H,5-6,8,10-15,17H2,1-3H3/t19?,21?,22?,25-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 439.06 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58458007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).