4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

About 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42708457) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name	4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID	42708457
Molecular Formula	C26H35F3N4O2
Molecular Weight	492.59 g/mol
Exact Mass	492.27
IUPAC Name	4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILES	CC(=O)N(CCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)CC1=CCC2CC1C2(C)C
InChI	InChI=1S/C26H35F3N4O2/c1-18(34)33(17-19-4-5-21-16-23(19)25(21,2)3)15-12-31-10-13-32(14-11-31)24(35)30-22-8-6-20(7-9-22)26(27,28)29/h4,6-9,21,23H,5,10-17H2,1-3H3,(H,30,35)
InChIKey	KXGCDIUDUWQJLI-UHFFFAOYSA-N
XLogP	4.70
TPSA	55.89 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42708457) is 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(=O)N(CCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is KXGCDIUDUWQJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c1-18(34)33(17-19-4-5-21-16-23(19)25(21,2)3)15-12-31-10-13-32(14-11-31)24(35)30-22-8-6-20(7-9-22)26(27,28)29/h4,6-9,21,23H,5,10-17H2,1-3H3,(H,30,35).

What are the key properties of 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[acetyl-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]amino]ethyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42708457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).