N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide

C16H13F6NO2 — CID 164887491

IUPACN-(5-methyl-3-oxocyclohexen-1-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CC(=CC(=O)C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)
InChIKeyFQYYLUWOYDBKPV-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.70
Rot. Bonds2

About N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide

N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide (PubChem CID 164887491) has the molecular formula C16H13F6NO2 and a molecular weight of 365.27 g/mol. Its IUPAC name is N-(5-methyl-3-oxocyclohexen-1-yl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide
PubChem CID164887491
Molecular FormulaC16H13F6NO2
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC NameN-(5-methyl-3-oxocyclohexen-1-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CC(=CC(=O)C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25)
InChIKeyFQYYLUWOYDBKPV-UHFFFAOYSA-N
XLogP3.70
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity544

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-((1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2-fluorobenzamide
CID 660183
N-(1,2-dihydro-1,2-dioxonaphthalen-4-yl)acetamide
CID 14856697
N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3-(trifluoromethyl)-benzamide
CID 164887490
N-(5-methyl-3-oxocyclohexen-1-yl)-2-(trifluoromethyl)benzamide
CID 168285506
N-(2-Acetyl-6,6-dimethyl-bicyclo[3.1.0]hex-2-en-3-yl)-4-fluoro-benzamide
CID 3504592
N-(1,2-dihydro-1,2-dioxonaphthalen-4-yl)hexanamide
CID 76309426
N-(1,2-dihydro-1,2-dioxonaphthalen-4-yl)-3-methylbutanamide
CID 76324000
N-(1,2-dihydro-1,2-dioxonaphthalen-4-yl)butyramide
CID 76327553
Propanamide, N-(3,4-dihydro-3,4-dioxo-1-naphthalenyl)-
CID 76331224
4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162662052
N-((1S,5R)-2-Acetyl-6,6-dimethyl-bicyclo[3.1.0]hex-2-en-3-yl)-4-trifluoromethyl-benzamide
CID 11901242
N-(5-methyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 134387047

Frequently Asked Questions

What is the IUPAC name of N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide?
The IUPAC name of N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide (CID 164887491) is N-(5-methyl-3-oxocyclohexen-1-yl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide?
The canonical SMILES for N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide is CC1CC(=CC(=O)C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide?
The InChIKey is FQYYLUWOYDBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-8H,2-3H2,1H3,(H,23,25).
What are the key properties of N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide?
N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide has a molecular weight of 365.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3,5-bis(trifluoromethyl)-benzamide is sourced from PubChem (CID 164887491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).