methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate

C17H12ClF4NO3 — CID 171463797

IUPACmethyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F
InChIInChI=1S/C17H12ClF4NO3/c1-8-5-9(17(20,21)22)3-4-14(8)23-15(24)10-6-11(16(25)26-2)13(19)7-12(10)18/h3-7H,1-2H3,(H,23,24)
InChIKeyBJJLCYMSKBVENY-UHFFFAOYSA-N
MW389.73 g/mol
LogP4.85
Rot. Bonds3

About methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate

methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate (PubChem CID 171463797) has the molecular formula C17H12ClF4NO3 and a molecular weight of 389.73 g/mol. Its IUPAC name is methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
PubChem CID171463797
Molecular FormulaC17H12ClF4NO3
Molecular Weight389.73 g/mol
Exact Mass389.04
IUPAC Namemethyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F
InChIInChI=1S/C17H12ClF4NO3/c1-8-5-9(17(20,21)22)3-4-14(8)23-15(24)10-6-11(16(25)26-2)13(19)7-12(10)18/h3-7H,1-2H3,(H,23,24)
InChIKeyBJJLCYMSKBVENY-UHFFFAOYSA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
4-chloro-2-fluoro-5-[(2-methylphenyl)carbamoyl]benzoic acid
CID 171463767
N-[2-amino-4-(trifluoromethyl)phenyl]-2-chloro-4-fluorobenzamide
CID 16775252
methyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbenzoate
CID 46530264
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
[2-[(4-chloro-2-methoxybenzoyl)amino]-5-(trifluoromethyl)phenyl] 4-chloro-2-methoxybenzoate
CID 70691202
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663
2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-4,5-difluorobenzamide
CID 4852133
2,4-dichloro-N-(4,5-dimethoxy-2-methylphenyl)-5-fluorobenzamide
CID 27669456

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate (CID 171463797) is methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F.
What is the InChIKey of methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate?
The InChIKey is BJJLCYMSKBVENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO3/c1-8-5-9(17(20,21)22)3-4-14(8)23-15(24)10-6-11(16(25)26-2)13(19)7-12(10)18/h3-7H,1-2H3,(H,23,24).
What are the key properties of methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate?
methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate has a molecular weight of 389.73 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 171463797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).