6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline

C37H28F3N3S2 — CID 68812044

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
SMILESCSc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C37H28F3N3S2/c1-44-34-20-19-33(45-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-15,17-24,28H,16H2,1H3
InChIKeyZEMACKOEUJYARW-UHFFFAOYSA-N
MW635.78 g/mol
LogP10.49
Rot. Bonds7

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline (PubChem CID 68812044) has the molecular formula C37H28F3N3S2 and a molecular weight of 635.78 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
PubChem CID68812044
Molecular FormulaC37H28F3N3S2
Molecular Weight635.78 g/mol
Exact Mass635.17
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
SMILESCSc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C37H28F3N3S2/c1-44-34-20-19-33(45-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-15,17-24,28H,16H2,1H3
InChIKeyZEMACKOEUJYARW-UHFFFAOYSA-N
XLogP10.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline (CID 68812044) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline is CSc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cc23)s1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline?
The InChIKey is ZEMACKOEUJYARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N3S2/c1-44-34-20-19-33(45-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-15,17-24,28H,16H2,1H3.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline has a molecular weight of 635.78 g/mol, XLogP of 10.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline is sourced from PubChem (CID 68812044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).