methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

C20H19F3N2O4 — CID 55517601

IUPACmethyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O4/c1-28-19(27)14-6-9-17(25-10-2-3-11-25)16(12-14)24-18(26)13-4-7-15(8-5-13)29-20(21,22)23/h4-9,12H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyUBKLOBUEUXBOBV-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (PubChem CID 55517601) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
PubChem CID55517601
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C20H19F3N2O4/c1-28-19(27)14-6-9-17(25-10-2-3-11-25)16(12-14)24-18(26)13-4-7-15(8-5-13)29-20(21,22)23/h4-9,12H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyUBKLOBUEUXBOBV-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 55639888
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (CID 55517601) is methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The InChIKey is UBKLOBUEUXBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-19(27)14-6-9-17(25-10-2-3-11-25)16(12-14)24-18(26)13-4-7-15(8-5-13)29-20(21,22)23/h4-9,12H,2-3,10-11H2,1H3,(H,24,26).
What are the key properties of methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate has a molecular weight of 408.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 55517601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).