N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide

C22H30F3NO — CID 123865430

IUPACN-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1C=CC(C2=C(C(F)(F)F)CC3CCCC23)=CC(C)C1C
InChIInChI=1S/C22H30F3NO/c1-12(2)21(27)26-19-9-8-16(10-13(3)14(19)4)20-17-7-5-6-15(17)11-18(20)22(23,24)25/h8-10,12-15,17,19H,5-7,11H2,1-4H3,(H,26,27)
InChIKeyAPZXFZMRTKPWFN-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.57
Rot. Bonds3

About N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide

N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide (PubChem CID 123865430) has the molecular formula C22H30F3NO and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide
PubChem CID123865430
Molecular FormulaC22H30F3NO
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC NameN-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1C=CC(C2=C(C(F)(F)F)CC3CCCC23)=CC(C)C1C
InChIInChI=1S/C22H30F3NO/c1-12(2)21(27)26-19-9-8-16(10-13(3)14(19)4)20-17-7-5-6-15(17)11-18(20)22(23,24)25/h8-10,12-15,17,19H,5-7,11H2,1-4H3,(H,26,27)
InChIKeyAPZXFZMRTKPWFN-UHFFFAOYSA-N
XLogP5.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide?
The IUPAC name of N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide (CID 123865430) is N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide is CC(C)C(=O)NC1C=CC(C2=C(C(F)(F)F)CC3CCCC23)=CC(C)C1C.
What is the InChIKey of N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide?
The InChIKey is APZXFZMRTKPWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO/c1-12(2)21(27)26-19-9-8-16(10-13(3)14(19)4)20-17-7-5-6-15(17)11-18(20)22(23,24)25/h8-10,12-15,17,19H,5-7,11H2,1-4H3,(H,26,27).
What are the key properties of N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide?
N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide has a molecular weight of 381.48 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dimethyl-4-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohepta-2,4-dien-1-yl]-2-methylpropanamide is sourced from PubChem (CID 123865430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).