[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H26ClF6N5O2 — CID 73442853

IUPAC[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF6N5O2/c1-4-43(5-2)28-27(45-21-10-8-20(32)9-11-21)26(31(36,37)38)22-14-18(6-12-23(22)41-28)29(44,25-16-39-17-42(25)3)19-7-13-24(40-15-19)30(33,34)35/h6-17,44H,4-5H2,1-3H3
InChIKeyLTFNIYSAZCKYLQ-UHFFFAOYSA-N
MW650.02 g/mol
LogP7.98
Rot. Bonds8

About [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 73442853) has the molecular formula C31H26ClF6N5O2 and a molecular weight of 650.02 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID73442853
Molecular FormulaC31H26ClF6N5O2
Molecular Weight650.02 g/mol
Exact Mass649.17
IUPAC Name[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H26ClF6N5O2/c1-4-43(5-2)28-27(45-21-10-8-20(32)9-11-21)26(31(36,37)38)22-14-18(6-12-23(22)41-28)29(44,25-16-39-17-42(25)3)19-7-13-24(40-15-19)30(33,34)35/h6-17,44H,4-5H2,1-3H3
InChIKeyLTFNIYSAZCKYLQ-UHFFFAOYSA-N
XLogP7.98
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.02
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 73442853) is [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCN(CC)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is LTFNIYSAZCKYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF6N5O2/c1-4-43(5-2)28-27(45-21-10-8-20(32)9-11-21)26(31(36,37)38)22-14-18(6-12-23(22)41-28)29(44,25-16-39-17-42(25)3)19-7-13-24(40-15-19)30(33,34)35/h6-17,44H,4-5H2,1-3H3.
What are the key properties of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 650.02 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 73442853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).