N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide

About N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide

N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide (PubChem CID 4240012) has the molecular formula C33H37F6N3O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name	N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
PubChem CID	4240012
Molecular Formula	C33H37F6N3O2
Molecular Weight	621.67 g/mol
Exact Mass	621.28
IUPAC Name	N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
SMILES	CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C(=O)Cc3ccccc3)C1C2
InChI	InChI=1S/C33H37F6N3O2/c1-31(2)25-9-8-23(28(31)20-25)21-42(29(43)16-22-6-4-3-5-7-22)15-12-40-10-13-41(14-11-40)30(44)24-17-26(32(34,35)36)19-27(18-24)33(37,38)39/h3-8,17-19,25,28H,9-16,20-21H2,1-2H3
InChIKey	SYQCJFDHHSORNE-UHFFFAOYSA-N
XLogP	6.55
TPSA	43.86 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
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 N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?

The IUPAC name of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide (CID 4240012) is N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide.

What is the SMILES notation for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?

The canonical SMILES for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C(=O)Cc3ccccc3)C1C2.

What is the InChIKey of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?

The InChIKey is SYQCJFDHHSORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N3O2/c1-31(2)25-9-8-23(28(31)20-25)21-42(29(43)16-22-6-4-3-5-7-22)15-12-40-10-13-41(14-11-40)30(44)24-17-26(32(34,35)36)19-27(18-24)33(37,38)39/h3-8,17-19,25,28H,9-16,20-21H2,1-2H3.

What are the key properties of N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide?

N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide has a molecular weight of 621.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 4240012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).