3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

C27H20ClF3N4OS — CID 169252263

IUPAC3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H20ClF3N4OS/c1-37-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)35(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)36-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3
InChIKeyMSLOZFMAQTWVLR-UHFFFAOYSA-N
MW541.00 g/mol
LogP7.79
Rot. Bonds7

About 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (PubChem CID 169252263) has the molecular formula C27H20ClF3N4OS and a molecular weight of 541.00 g/mol. Its IUPAC name is 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
PubChem CID169252263
Molecular FormulaC27H20ClF3N4OS
Molecular Weight541.00 g/mol
Exact Mass540.10
IUPAC Name3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H20ClF3N4OS/c1-37-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)35(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)36-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3
InChIKeyMSLOZFMAQTWVLR-UHFFFAOYSA-N
XLogP7.79
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The IUPAC name of 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (CID 169252263) is 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.
What is the SMILES notation for 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The canonical SMILES for 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is CSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The InChIKey is MSLOZFMAQTWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4OS/c1-37-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)35(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)36-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3.
What are the key properties of 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile has a molecular weight of 541.00 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is sourced from PubChem (CID 169252263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).