4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid

C27H22F3N3O4S — CID 174359797

IUPAC4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H22F3N3O4S/c1-3-24(19-8-6-17(2)7-9-19)38(36,37)33(16-18-5-4-12-31-14-18)25-21-11-10-20(27(28,29)30)13-23(21)32-15-22(25)26(34)35/h3-15,24H,1,16H2,2H3,(H,34,35)
InChIKeySPSRBOWIBGUBPT-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.92
Rot. Bonds8

About 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid

4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 174359797) has the molecular formula C27H22F3N3O4S and a molecular weight of 541.55 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID174359797
Molecular FormulaC27H22F3N3O4S
Molecular Weight541.55 g/mol
Exact Mass541.13
IUPAC Name4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H22F3N3O4S/c1-3-24(19-8-6-17(2)7-9-19)38(36,37)33(16-18-5-4-12-31-14-18)25-21-11-10-20(27(28,29)30)13-23(21)32-15-22(25)26(34)35/h3-15,24H,1,16H2,2H3,(H,34,35)
InChIKeySPSRBOWIBGUBPT-UHFFFAOYSA-N
XLogP5.92
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid (CID 174359797) is 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid is C=CC(c1ccc(C)cc1)S(=O)(=O)N(Cc1cccnc1)c1c(C(=O)O)cnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is SPSRBOWIBGUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4S/c1-3-24(19-8-6-17(2)7-9-19)38(36,37)33(16-18-5-4-12-31-14-18)25-21-11-10-20(27(28,29)30)13-23(21)32-15-22(25)26(34)35/h3-15,24H,1,16H2,2H3,(H,34,35).
What are the key properties of 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 541.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 174359797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).