2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide

C29H23F6N3O4S — CID 58874561

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C29H23F6N3O4S/c1-2-3-12-43(41,42)38-27(40)22-6-4-5-7-25(22)37-26(39)18-9-11-23-17(13-18)8-10-24(36-23)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h4-11,13-16H,2-3,12H2,1H3,(H,37,39)(H,38,40)
InChIKeyWYRMEMXJZLRQCD-UHFFFAOYSA-N
MW623.58 g/mol
LogP7.05
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide (PubChem CID 58874561) has the molecular formula C29H23F6N3O4S and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide
PubChem CID58874561
Molecular FormulaC29H23F6N3O4S
Molecular Weight623.58 g/mol
Exact Mass623.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1
InChIInChI=1S/C29H23F6N3O4S/c1-2-3-12-43(41,42)38-27(40)22-6-4-5-7-25(22)37-26(39)18-9-11-23-17(13-18)8-10-24(36-23)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h4-11,13-16H,2-3,12H2,1H3,(H,37,39)(H,38,40)
InChIKeyWYRMEMXJZLRQCD-UHFFFAOYSA-N
XLogP7.05
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide (CID 58874561) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide is CCCCS(=O)(=O)NC(=O)c1ccccc1NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide?
The InChIKey is WYRMEMXJZLRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O4S/c1-2-3-12-43(41,42)38-27(40)22-6-4-5-7-25(22)37-26(39)18-9-11-23-17(13-18)8-10-24(36-23)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h4-11,13-16H,2-3,12H2,1H3,(H,37,39)(H,38,40).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide has a molecular weight of 623.58 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(butylsulfonylcarbamoyl)phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 58874561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).