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

C30H26ClF4N5O2 — CID 74223794

IUPAC[4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)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(Cl)c1Oc1ccc(F)cc1
InChIInChI=1S/C30H26ClF4N5O2/c1-4-40(5-2)28-27(42-21-10-8-20(32)9-11-21)26(31)22-14-18(6-12-23(22)38-28)29(41,25-16-36-17-39(25)3)19-7-13-24(37-15-19)30(33,34)35/h6-17,41H,4-5H2,1-3H3
InChIKeyAXVBVFNCJWQPMU-UHFFFAOYSA-N
MW600.02 g/mol
LogP7.10
Rot. Bonds8

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

[4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223794) has the molecular formula C30H26ClF4N5O2 and a molecular weight of 600.02 g/mol. Its IUPAC name is [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74223794
Molecular FormulaC30H26ClF4N5O2
Molecular Weight600.02 g/mol
Exact Mass599.17
IUPAC Name[4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)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(Cl)c1Oc1ccc(F)cc1
InChIInChI=1S/C30H26ClF4N5O2/c1-4-40(5-2)28-27(42-21-10-8-20(32)9-11-21)26(31)22-14-18(6-12-23(22)38-28)29(41,25-16-36-17-39(25)3)19-7-13-24(37-15-19)30(33,34)35/h6-17,41H,4-5H2,1-3H3
InChIKeyAXVBVFNCJWQPMU-UHFFFAOYSA-N
XLogP7.10
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.02
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223794) is [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)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(Cl)c1Oc1ccc(F)cc1.
What is the InChIKey of [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is AXVBVFNCJWQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N5O2/c1-4-40(5-2)28-27(42-21-10-8-20(32)9-11-21)26(31)22-14-18(6-12-23(22)38-28)29(41,25-16-36-17-39(25)3)19-7-13-24(37-15-19)30(33,34)35/h6-17,41H,4-5H2,1-3H3.
What are the key properties of [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 600.02 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(diethylamino)-3-(4-fluorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).