methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate

C18H13F6NO3 — CID 46530264

IUPACmethyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H13F6NO3/c1-9-5-10(16(27)28-2)3-4-14(9)25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h3-8H,1-2H3,(H,25,26)
InChIKeyKXLNCQFFORJAEL-UHFFFAOYSA-N
MW405.29 g/mol
LogP5.07
Rot. Bonds3

About methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate

methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate (PubChem CID 46530264) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
PubChem CID46530264
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Namemethyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C18H13F6NO3/c1-9-5-10(16(27)28-2)3-4-14(9)25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h3-8H,1-2H3,(H,25,26)
InChIKeyKXLNCQFFORJAEL-UHFFFAOYSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.29
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3,5-dichlorobenzoyl)amino]-3-methylbenzoate
CID 35248663
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-hydroxybenzoate
CID 86597400
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
methyl 4-[(5-hydroxypyridine-3-carbonyl)amino]-3-methylbenzoate
CID 63859252
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
N-(5-chloro-4-hydroxy-2-methylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 18684513
methyl 3-methyl-4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63997003
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate (CID 46530264) is methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate?
The InChIKey is KXLNCQFFORJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c1-9-5-10(16(27)28-2)3-4-14(9)25-15(26)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h3-8H,1-2H3,(H,25,26).
What are the key properties of methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate?
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate has a molecular weight of 405.29 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 46530264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).