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

C27H23F3N2O4S — CID 122686202

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)22-8-3-2-7-21(22)19-13-11-18(12-14-19)17-31-26(33)23-9-5-15-32(23)37(34,35)25-16-20-6-1-4-10-24(20)36-25/h1-4,6-8,10-14,16,23H,5,9,15,17H2,(H,31,33)/t23-/m0/s1
InChIKeyMJQRFEVDLUJCOU-QHCPKHFHSA-N
MW528.55 g/mol
LogP5.59
Rot. Bonds6

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122686202) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122686202
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O4S/c28-27(29,30)22-8-3-2-7-21(22)19-13-11-18(12-14-19)17-31-26(33)23-9-5-15-32(23)37(34,35)25-16-20-6-1-4-10-24(20)36-25/h1-4,6-8,10-14,16,23H,5,9,15,17H2,(H,31,33)/t23-/m0/s1
InChIKeyMJQRFEVDLUJCOU-QHCPKHFHSA-N
XLogP5.59
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
(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-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122696170
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122685772
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(4-cyanophenyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122686065
[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamic acid
CID 140752621
(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-[[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
tert-butyl N-[2-[4-[[[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]phenyl]carbamate
CID 122696098

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122686202) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2ccccc2C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MJQRFEVDLUJCOU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c28-27(29,30)22-8-3-2-7-21(22)19-13-11-18(12-14-19)17-31-26(33)23-9-5-15-32(23)37(34,35)25-16-20-6-1-4-10-24(20)36-25/h1-4,6-8,10-14,16,23H,5,9,15,17H2,(H,31,33)/t23-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).