1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol

C27H24ClF3N2O2 — CID 118006261

IUPAC1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24ClF3N2O2/c1-15-5-11-22(16(2)32-15)26(3,34)19-10-12-23-20(14-19)24(28)21(25(33-23)35-4)13-17-6-8-18(9-7-17)27(29,30)31/h5-12,14,34H,13H2,1-4H3
InChIKeyIQQZPOGNFNKHHN-UHFFFAOYSA-N
MW500.95 g/mol
LogP6.77
Rot. Bonds5

About 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol

1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol (PubChem CID 118006261) has the molecular formula C27H24ClF3N2O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol.

Molecular Properties

Compound Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol
PubChem CID118006261
Molecular FormulaC27H24ClF3N2O2
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC Name1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol
SMILESCOc1nc2ccc(C(C)(O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24ClF3N2O2/c1-15-5-11-22(16(2)32-15)26(3,34)19-10-12-23-20(14-19)24(28)21(25(33-23)35-4)13-17-6-8-18(9-7-17)27(29,30)31/h5-12,14,34H,13H2,1-4H3
InChIKeyIQQZPOGNFNKHHN-UHFFFAOYSA-N
XLogP6.77
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol?
The IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol (CID 118006261) is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol.
What is the SMILES notation for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol?
The canonical SMILES for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol is COc1nc2ccc(C(C)(O)c3ccc(C)nc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol?
The InChIKey is IQQZPOGNFNKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O2/c1-15-5-11-22(16(2)32-15)26(3,34)19-10-12-23-20(14-19)24(28)21(25(33-23)35-4)13-17-6-8-18(9-7-17)27(29,30)31/h5-12,14,34H,13H2,1-4H3.
What are the key properties of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol?
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol has a molecular weight of 500.95 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)ethanol is sourced from PubChem (CID 118006261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).