tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate

C32H31F3N2O6S — CID 122696032

IUPACtert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O6S/c1-31(2,3)43-30(39)24-15-10-20(17-25(24)21-11-13-23(14-12-21)32(33,34)35)19-36-29(38)26-8-6-16-37(26)44(40,41)28-18-22-7-4-5-9-27(22)42-28/h4-5,7,9-15,17-18,26H,6,8,16,19H2,1-3H3,(H,36,38)
InChIKeyRQFNQXKIFSRQPQ-UHFFFAOYSA-N
MW628.67 g/mol
LogP6.54
Rot. Bonds7

About tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate

tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 122696032) has the molecular formula C32H31F3N2O6S and a molecular weight of 628.67 g/mol. Its IUPAC name is tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID122696032
Molecular FormulaC32H31F3N2O6S
Molecular Weight628.67 g/mol
Exact Mass628.19
IUPAC Nametert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H31F3N2O6S/c1-31(2,3)43-30(39)24-15-10-20(17-25(24)21-11-13-23(14-12-21)32(33,34)35)19-36-29(38)26-8-6-16-37(26)44(40,41)28-18-22-7-4-5-9-27(22)42-28/h4-5,7,9-15,17-18,26H,6,8,16,19H2,1-3H3,(H,36,38)
InChIKeyRQFNQXKIFSRQPQ-UHFFFAOYSA-N
XLogP6.54
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686202
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 137097542
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(2-methylpropoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685909
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
CID 122696098
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685704
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030
1-[(4-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122695975
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122695955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate (CID 122696032) is tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2cc3ccccc3o2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is RQFNQXKIFSRQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O6S/c1-31(2,3)43-30(39)24-15-10-20(17-25(24)21-11-13-23(14-12-21)32(33,34)35)19-36-29(38)26-8-6-16-37(26)44(40,41)28-18-22-7-4-5-9-27(22)42-28/h4-5,7,9-15,17-18,26H,6,8,16,19H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 628.67 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 122696032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).