4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

C36H20ClF9N4O2 — CID 159496231

IUPAC4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESFC(F)(F)Oc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)Oc1ccc(-c2cc(Cl)c3ccccc3n2)cc1
InChIInChI=1S/C20H11F6N3O.C16H9ClF3NO/c21-19(22,23)18-9-10-29(28-18)17-11-16(27-15-4-2-1-3-14(15)17)12-5-7-13(8-6-12)30-20(24,25)26;17-13-9-15(21-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)22-16(18,19)20/h1-11H;1-9H
InChIKeyLYUXXQJXHXRVMP-UHFFFAOYSA-N
MW747.02 g/mol
LogP11.46
Rot. Bonds5

About 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline

4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (PubChem CID 159496231) has the molecular formula C36H20ClF9N4O2 and a molecular weight of 747.02 g/mol. Its IUPAC name is 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
PubChem CID159496231
Molecular FormulaC36H20ClF9N4O2
Molecular Weight747.02 g/mol
Exact Mass746.11
IUPAC Name4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESFC(F)(F)Oc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)Oc1ccc(-c2cc(Cl)c3ccccc3n2)cc1
InChIInChI=1S/C20H11F6N3O.C16H9ClF3NO/c21-19(22,23)18-9-10-29(28-18)17-11-16(27-15-4-2-1-3-14(15)17)12-5-7-13(8-6-12)30-20(24,25)26;17-13-9-15(21-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)22-16(18,19)20/h1-11H;1-9H
InChIKeyLYUXXQJXHXRVMP-UHFFFAOYSA-N
XLogP11.46
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.02
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline
CID 11648276
2-[4-(2-Ethyl-4-pyridin-4-yl-2H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11661426
2-[(4-(2-Methyl-4-(pyridin-4-yl)-2H-pyrazol-3-yl)phenoxy)methyl]quinoline
CID 11668304
6-Fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 11669507
2-[[4-[1-(2-(18F)fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
CID 46893367
3-(2-chlorobenzyloxy)-2-(2-fluorophenyl)-2H-pyrazolo[4,3-c]quinoline
CID 53323855
2-[[4-[1-(2-Fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]quinoline
CID 57400861
4-Fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 122193703
4-(Fluoromethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 122193704
6-Fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
CID 122193935
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 44223243
4-(3-Fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 122193705

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The IUPAC name of 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline (CID 159496231) is 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline.
What is the SMILES notation for 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The canonical SMILES for 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is FC(F)(F)Oc1ccc(-c2cc(-n3ccc(C(F)(F)F)n3)c3ccccc3n2)cc1.FC(F)(F)Oc1ccc(-c2cc(Cl)c3ccccc3n2)cc1.
What is the InChIKey of 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
The InChIKey is LYUXXQJXHXRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O.C16H9ClF3NO/c21-19(22,23)18-9-10-29(28-18)17-11-16(27-15-4-2-1-3-14(15)17)12-5-7-13(8-6-12)30-20(24,25)26;17-13-9-15(21-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)22-16(18,19)20/h1-11H;1-9H.
What are the key properties of 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline?
4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline has a molecular weight of 747.02 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(trifluoromethoxy)phenyl]quinoline;2-[4-(trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline is sourced from PubChem (CID 159496231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).