4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

C22H18ClF3N4 — CID 118013647

IUPAC4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCCc1nc2ccc(-c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18ClF3N4/c1-3-18-16(10-13-4-7-15(8-5-13)22(24,25)26)21(23)17-11-14(6-9-19(17)28-18)20-12-27-29-30(20)2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyPCHGEGSTJJNOJT-UHFFFAOYSA-N
MW430.86 g/mol
LogP5.86
Rot. Bonds4

About 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (PubChem CID 118013647) has the molecular formula C22H18ClF3N4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
PubChem CID118013647
Molecular FormulaC22H18ClF3N4
Molecular Weight430.86 g/mol
Exact Mass430.12
IUPAC Name4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCCc1nc2ccc(-c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18ClF3N4/c1-3-18-16(10-13-4-7-15(8-5-13)22(24,25)26)21(23)17-11-14(6-9-19(17)28-18)20-12-27-29-30(20)2/h4-9,11-12H,3,10H2,1-2H3
InChIKeyPCHGEGSTJJNOJT-UHFFFAOYSA-N
XLogP5.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The IUPAC name of 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (CID 118013647) is 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.
What is the SMILES notation for 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The canonical SMILES for 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is CCc1nc2ccc(-c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The InChIKey is PCHGEGSTJJNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4/c1-3-18-16(10-13-4-7-15(8-5-13)22(24,25)26)21(23)17-11-14(6-9-19(17)28-18)20-12-27-29-30(20)2/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline has a molecular weight of 430.86 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-(3-methyltriazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is sourced from PubChem (CID 118013647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).