(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H22F3N3O4S — CID 122696170

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22F3N3O4S/c27-26(28,29)20-9-7-17(8-10-20)18-11-12-30-21(14-18)16-31-25(33)22-5-3-13-32(22)37(34,35)24-15-19-4-1-2-6-23(19)36-24/h1-2,4,6-12,14-15,22H,3,5,13,16H2,(H,31,33)/t22-/m0/s1
InChIKeyCZFXBCJNEZJQMN-QFIPXVFZSA-N
MW529.54 g/mol
LogP4.98
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696170) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696170
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22F3N3O4S/c27-26(28,29)20-9-7-17(8-10-20)18-11-12-30-21(14-18)16-31-25(33)22-5-3-13-32(22)37(34,35)24-15-19-4-1-2-6-23(19)36-24/h1-2,4,6-12,14-15,22H,3,5,13,16H2,(H,31,33)/t22-/m0/s1
InChIKeyCZFXBCJNEZJQMN-QFIPXVFZSA-N
XLogP4.98
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685704
(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-furo[3,2-c]pyridin-2-ylsulfonyl-N-[[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686057
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
N-[[4-(4-cyanophenyl)-2-pyridinyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 122696042
(2S)-1-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800
1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157094
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686202
tert-butyl 4-[[[1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-[4-(trifluoromethyl)phenyl]benzoate
CID 122696032
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 137097542

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122696170) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CZFXBCJNEZJQMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c27-26(28,29)20-9-7-17(8-10-20)18-11-12-30-21(14-18)16-31-25(33)22-5-3-13-32(22)37(34,35)24-15-19-4-1-2-6-23(19)36-24/h1-2,4,6-12,14-15,22H,3,5,13,16H2,(H,31,33)/t22-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).