4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline

C25H26ClF3N6O — CID 129313681

IUPAC4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline
SMILESCOc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H26ClF3N6O/c1-15-30-13-21(33(15)2)16-4-5-20-18(12-16)23(26)19(24(31-20)36-3)14-34-9-6-17(7-10-34)35-11-8-22(32-35)25(27,28)29/h4-5,8,11-13,17H,6-7,9-10,14H2,1-3H3
InChIKeyQAJKFWATPXEXCP-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.66
Rot. Bonds5

About 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline

4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline (PubChem CID 129313681) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline
PubChem CID129313681
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Name4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline
SMILESCOc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H26ClF3N6O/c1-15-30-13-21(33(15)2)16-4-5-20-18(12-16)23(26)19(24(31-20)36-3)14-34-9-6-17(7-10-34)35-11-8-22(32-35)25(27,28)29/h4-5,8,11-13,17H,6-7,9-10,14H2,1-3H3
InChIKeyQAJKFWATPXEXCP-UHFFFAOYSA-N
XLogP5.66
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline?
The IUPAC name of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline (CID 129313681) is 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline is COc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline?
The InChIKey is QAJKFWATPXEXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-15-30-13-21(33(15)2)16-4-5-20-18(12-16)23(26)19(24(31-20)36-3)14-34-9-6-17(7-10-34)35-11-8-22(32-35)25(27,28)29/h4-5,8,11-13,17H,6-7,9-10,14H2,1-3H3.
What are the key properties of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline?
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline has a molecular weight of 518.97 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 129313681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).