4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline

C22H22ClF3N2O — CID 144939963

IUPAC4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
SMILESCC(C)CC(C)COc1cnc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C22H22ClF3N2O/c1-13(2)8-14(3)12-29-21-11-28-20(10-18(21)23)17-6-7-27-19-9-15(22(24,25)26)4-5-16(17)19/h4-7,9-11,13-14H,8,12H2,1-3H3
InChIKeySCSYBIWVSIMYRM-UHFFFAOYSA-N
MW422.88 g/mol
LogP7.03
Rot. Bonds6

About 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline

4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline (PubChem CID 144939963) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
PubChem CID144939963
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
SMILESCC(C)CC(C)COc1cnc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1Cl
InChIInChI=1S/C22H22ClF3N2O/c1-13(2)8-14(3)12-29-21-11-28-20(10-18(21)23)17-6-7-27-19-9-15(22(24,25)26)4-5-16(17)19/h4-7,9-11,13-14H,8,12H2,1-3H3
InChIKeySCSYBIWVSIMYRM-UHFFFAOYSA-N
XLogP7.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4-[5-[(2S)-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]quinoline
CID 157136865
5-[[4-chloro-6-(6-chloroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118420173
4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridin-4-ylpyridine
CID 150370518
4-[5-(2,4-dimethylpentoxy)-4-methyl-2-pyridinyl]-6-fluoroquinoline
CID 144940024
(2S)-1-[(4-chloro-6-quinolin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
CID 118429910
[5-[[6-(7-chloroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420311
4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
CID 145286186
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
2-methoxy-5-[7-(trifluoromethyl)quinolin-4-yl]phenol
CID 66558958
N,N'-dimethyl-N'-propan-2-yl-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine
CID 177479384
7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 145286225

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline (CID 144939963) is 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline is CC(C)CC(C)COc1cnc(-c2ccnc3cc(C(F)(F)F)ccc23)cc1Cl.
What is the InChIKey of 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline?
The InChIKey is SCSYBIWVSIMYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c1-13(2)8-14(3)12-29-21-11-28-20(10-18(21)23)17-6-7-27-19-9-15(22(24,25)26)4-5-16(17)19/h4-7,9-11,13-14H,8,12H2,1-3H3.
What are the key properties of 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline?
4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline has a molecular weight of 422.88 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 144939963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).