methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate

C16H18F3NO3 — CID 47048188

IUPACmethyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)11-4-2-3-10(9-11)14(21)20-13-7-5-12(6-8-13)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3,(H,20,21)
InChIKeyQQEQVWLHUOEVAK-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.32
Rot. Bonds3

About methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate

methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate (PubChem CID 47048188) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
PubChem CID47048188
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)11-4-2-3-10(9-11)14(21)20-13-7-5-12(6-8-13)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3,(H,20,21)
InChIKeyQQEQVWLHUOEVAK-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[3-(cyclopropylcarbamoyl)benzoyl]amino]benzoate
CID 109050811
3-(methylsulfanylmethyl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 43052123
N-cyclopropyl-3-methoxybenzamide
CID 900156
3-bromo-4-fluoro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 103706617
methyl 4-[[3-(cycloheptylcarbamoyl)benzoyl]amino]benzoate
CID 109056131
3,5-dibromo-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 107980263
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225
4-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide;hydrochloride
CID 119701795
2-fluoro-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 80710862
methyl 3-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoate
CID 60616666
bis(N-cyclopropyl-3-methylbenzamide);ethane;methyl 4-ethylbenzoate
CID 143485132
methyl 3-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 42157013

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate (CID 47048188) is methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate?
The InChIKey is QQEQVWLHUOEVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-23-15(22)11-4-2-3-10(9-11)14(21)20-13-7-5-12(6-8-13)16(17,18)19/h2-4,9,12-13H,5-8H2,1H3,(H,20,21).
What are the key properties of methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate?
methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate has a molecular weight of 329.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 47048188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).