methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate

C22H20F3N5O3 — CID 112819534

IUPACmethyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C22H20F3N5O3/c1-33-21(32)14-8-9-19(29-10-4-5-11-29)16(12-14)26-20(31)17-13-30(28-27-17)18-7-3-2-6-15(18)22(23,24)25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,31)
InChIKeyIGSUTBGFUNQEDX-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate

methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate (PubChem CID 112819534) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
PubChem CID112819534
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Namemethyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)c1
InChIInChI=1S/C22H20F3N5O3/c1-33-21(32)14-8-9-19(29-10-4-5-11-29)16(12-14)26-20(31)17-13-30(28-27-17)18-7-3-2-6-15(18)22(23,24)25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,31)
InChIKeyIGSUTBGFUNQEDX-UHFFFAOYSA-N
XLogP3.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886930
N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819500
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876378
methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 46515124
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112824172
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate (CID 112819534) is methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)c1.
What is the InChIKey of methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate?
The InChIKey is IGSUTBGFUNQEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-33-21(32)14-8-9-19(29-10-4-5-11-29)16(12-14)26-20(31)17-13-30(28-27-17)18-7-3-2-6-15(18)22(23,24)25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,26,31).
What are the key properties of methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate?
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate has a molecular weight of 459.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 112819534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).