methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate

C17H11F6NO3 — CID 53356057

IUPACmethyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H11F6NO3/c1-27-15(26)10-4-2-3-9(5-10)14(25)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,24,25)
InChIKeyFEFVZBRQJRSSGR-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.76
Rot. Bonds3

About methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate

methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate (PubChem CID 53356057) has the molecular formula C17H11F6NO3 and a molecular weight of 391.27 g/mol. Its IUPAC name is methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
PubChem CID53356057
Molecular FormulaC17H11F6NO3
Molecular Weight391.27 g/mol
Exact Mass391.06
IUPAC Namemethyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H11F6NO3/c1-27-15(26)10-4-2-3-9(5-10)14(25)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,24,25)
InChIKeyFEFVZBRQJRSSGR-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 4963798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate (CID 53356057) is methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate?
The InChIKey is FEFVZBRQJRSSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO3/c1-27-15(26)10-4-2-3-9(5-10)14(25)24-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,24,25).
What are the key properties of methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate?
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate has a molecular weight of 391.27 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 53356057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).