1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide

C26H24ClF3N2O6S — CID 154928263

IUPAC1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)C1CCCN1CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C26H24ClF3N2O6S/c27-19-4-1-3-17-21(33)14-23(38-24(17)19)18-9-6-15(26(28,29)30)13-22(18)37-12-11-32-10-2-5-20(32)25(34)31-39(35,36)16-7-8-16/h1,3-4,6,9,13-14,16,20H,2,5,7-8,10-12H2,(H,31,34)
InChIKeyNLERRLWAYADBCI-UHFFFAOYSA-N
MW585.00 g/mol
LogP4.58
Rot. Bonds8

About 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide

1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide (PubChem CID 154928263) has the molecular formula C26H24ClF3N2O6S and a molecular weight of 585.00 g/mol. Its IUPAC name is 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
PubChem CID154928263
Molecular FormulaC26H24ClF3N2O6S
Molecular Weight585.00 g/mol
Exact Mass584.10
IUPAC Name1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)C1CCCN1CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C26H24ClF3N2O6S/c27-19-4-1-3-17-21(33)14-23(38-24(17)19)18-9-6-15(26(28,29)30)13-22(18)37-12-11-32-10-2-5-20(32)25(34)31-39(35,36)16-7-8-16/h1,3-4,6,9,13-14,16,20H,2,5,7-8,10-12H2,(H,31,34)
InChIKeyNLERRLWAYADBCI-UHFFFAOYSA-N
XLogP4.58
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
CID 150660764
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
(2S)-1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]acetyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 146460285
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
CID 146460337
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide (CID 154928263) is 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide is O=C(NS(=O)(=O)C1CC1)C1CCCN1CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is NLERRLWAYADBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O6S/c27-19-4-1-3-17-21(33)14-23(38-24(17)19)18-9-6-15(26(28,29)30)13-22(18)37-12-11-32-10-2-5-20(32)25(34)31-39(35,36)16-7-8-16/h1,3-4,6,9,13-14,16,20H,2,5,7-8,10-12H2,(H,31,34).
What are the key properties of 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide?
1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 585.00 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154928263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).