3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide

C26H25ClF3NO7S — CID 146460376

IUPAC3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(OCCCOc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C26H25ClF3NO7S/c1-39(34,35)31-25(33)15-6-8-17(12-15)36-10-3-11-37-22-13-16(26(28,29)30)7-9-19(22)23-14-21(32)18-4-2-5-20(27)24(18)38-23/h2,4-5,7,9,13-15,17H,3,6,8,10-12H2,1H3,(H,31,33)
InChIKeyIZCUZUBLXNRMQW-UHFFFAOYSA-N
MW588.00 g/mol
LogP5.16
Rot. Bonds9

About 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide

3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide (PubChem CID 146460376) has the molecular formula C26H25ClF3NO7S and a molecular weight of 588.00 g/mol. Its IUPAC name is 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide
PubChem CID146460376
Molecular FormulaC26H25ClF3NO7S
Molecular Weight588.00 g/mol
Exact Mass587.10
IUPAC Name3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCC(OCCCOc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C26H25ClF3NO7S/c1-39(34,35)31-25(33)15-6-8-17(12-15)36-10-3-11-37-22-13-16(26(28,29)30)7-9-19(22)23-14-21(32)18-4-2-5-20(27)24(18)38-23/h2,4-5,7,9,13-15,17H,3,6,8,10-12H2,1H3,(H,31,33)
InChIKeyIZCUZUBLXNRMQW-UHFFFAOYSA-N
XLogP5.16
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide?
The IUPAC name of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide (CID 146460376) is 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide?
The canonical SMILES for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide is CS(=O)(=O)NC(=O)C1CCC(OCCCOc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide?
The InChIKey is IZCUZUBLXNRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3NO7S/c1-39(34,35)31-25(33)15-6-8-17(12-15)36-10-3-11-37-22-13-16(26(28,29)30)7-9-19(22)23-14-21(32)18-4-2-5-20(27)24(18)38-23/h2,4-5,7,9,13-15,17H,3,6,8,10-12H2,1H3,(H,31,33).
What are the key properties of 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide?
3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide has a molecular weight of 588.00 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propoxy]-N-methylsulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 146460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).