(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

C26H22F3N3O5S — CID 137097542

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)18-8-9-20(30-15-18)19-12-16(7-10-22(19)33)14-31-25(34)21-5-3-11-32(21)38(35,36)24-13-17-4-1-2-6-23(17)37-24/h1-2,4,6-10,12-13,15,21,33H,3,5,11,14H2,(H,31,34)/t21-/m0/s1
InChIKeyRMICXAHXMJMSAW-NRFANRHFSA-N
MW545.54 g/mol
LogP4.69
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 137097542) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID137097542
Molecular FormulaC26H22F3N3O5S
Molecular Weight545.54 g/mol
Exact Mass545.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)18-8-9-20(30-15-18)19-12-16(7-10-22(19)33)14-31-25(34)21-5-3-11-32(21)38(35,36)24-13-17-4-1-2-6-23(17)37-24/h1-2,4,6-10,12-13,15,21,33H,3,5,11,14H2,(H,31,34)/t21-/m0/s1
InChIKeyRMICXAHXMJMSAW-NRFANRHFSA-N
XLogP4.69
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
CID 159715626
(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-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
(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-[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-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(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-[(6-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122685800
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 147726043
[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
CID 140752621
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 137097542) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RMICXAHXMJMSAW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c27-26(28,29)18-8-9-20(30-15-18)19-12-16(7-10-22(19)33)14-31-25(34)21-5-3-11-32(21)38(35,36)24-13-17-4-1-2-6-23(17)37-24/h1-2,4,6-10,12-13,15,21,33H,3,5,11,14H2,(H,31,34)/t21-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137097542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).