1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C17H23F3N2O — CID 112831729

IUPAC1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC1CCCC(N(C)C(=O)NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O/c1-12-5-3-8-15(9-12)22(2)16(23)21-11-13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12,15H,3,5,8-9,11H2,1-2H3,(H,21,23)
InChIKeyNERGUAIHAXVHOL-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.43
Rot. Bonds3

About 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 112831729) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID112831729
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC1CCCC(N(C)C(=O)NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O/c1-12-5-3-8-15(9-12)22(2)16(23)21-11-13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12,15H,3,5,8-9,11H2,1-2H3,(H,21,23)
InChIKeyNERGUAIHAXVHOL-UHFFFAOYSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
9-amino-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983719
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95291139
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
1-methyl-3-[2-(N-methylanilino)ethyl]-1-(3-methylcyclohexyl)urea
CID 112834837
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51274160
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 112831729) is 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CC1CCCC(N(C)C(=O)NCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NERGUAIHAXVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-12-5-3-8-15(9-12)22(2)16(23)21-11-13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12,15H,3,5,8-9,11H2,1-2H3,(H,21,23).
What are the key properties of 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 328.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 112831729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).