(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate

C17H11F6NO3 — CID 27355692

IUPAC(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESNC(=O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H11F6NO3/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H2,24,25)
InChIKeyVDTBJMMAOFRRNT-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.18
Rot. Bonds4

About (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate

(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 27355692) has the molecular formula C17H11F6NO3 and a molecular weight of 391.27 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID27355692
Molecular FormulaC17H11F6NO3
Molecular Weight391.27 g/mol
Exact Mass391.06
IUPAC Name(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESNC(=O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H11F6NO3/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H2,24,25)
InChIKeyVDTBJMMAOFRRNT-UHFFFAOYSA-N
XLogP4.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate (CID 27355692) is (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate is NC(=O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is VDTBJMMAOFRRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO3/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H2,24,25).
What are the key properties of (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
(4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 391.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 27355692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).