N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide

C18H18F3NO2 — CID 11901242

IUPACN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide
SMILESCC(=O)C1=C(NC(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C18H18F3NO2/c1-9(23)14-13(8-12-15(14)17(12,2)3)22-16(24)10-4-6-11(7-5-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3,(H,22,24)/t12-,15-/m1/s1
InChIKeyUWRWAQSLNVNXDR-IUODEOHRSA-N
MW337.34 g/mol
LogP3.95
Rot. Bonds3

About N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide

N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide (PubChem CID 11901242) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide
PubChem CID11901242
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC NameN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide
SMILESCC(=O)C1=C(NC(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C18H18F3NO2/c1-9(23)14-13(8-12-15(14)17(12,2)3)22-16(24)10-4-6-11(7-5-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3,(H,22,24)/t12-,15-/m1/s1
InChIKeyUWRWAQSLNVNXDR-IUODEOHRSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide (CID 11901242) is N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide is CC(=O)C1=C(NC(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide?
The InChIKey is UWRWAQSLNVNXDR-IUODEOHRSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-9(23)14-13(8-12-15(14)17(12,2)3)22-16(24)10-4-6-11(7-5-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3,(H,22,24)/t12-,15-/m1/s1.
What are the key properties of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide?
N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide has a molecular weight of 337.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11901242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).