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

C30H27ClF3N5O2 — CID 74223741

IUPAC[4-chloro-2-(diethylamino)-3-phenoxyquinolin-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)c1Oc1ccccc1
InChIInChI=1S/C30H27ClF3N5O2/c1-4-39(5-2)28-27(41-21-9-7-6-8-10-21)26(31)22-15-19(11-13-23(22)37-28)29(40,25-17-35-18-38(25)3)20-12-14-24(36-16-20)30(32,33)34/h6-18,40H,4-5H2,1-3H3
InChIKeyLFUGPNMUNFREIQ-UHFFFAOYSA-N
MW582.03 g/mol
LogP6.96
Rot. Bonds8

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

[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223741) has the molecular formula C30H27ClF3N5O2 and a molecular weight of 582.03 g/mol. Its IUPAC name is [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74223741
Molecular FormulaC30H27ClF3N5O2
Molecular Weight582.03 g/mol
Exact Mass581.18
IUPAC Name[4-chloro-2-(diethylamino)-3-phenoxyquinolin-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)c1Oc1ccccc1
InChIInChI=1S/C30H27ClF3N5O2/c1-4-39(5-2)28-27(41-21-9-7-6-8-10-21)26(31)22-15-19(11-13-23(22)37-28)29(40,25-17-35-18-38(25)3)20-12-14-24(36-16-20)30(32,33)34/h6-18,40H,4-5H2,1-3H3
InChIKeyLFUGPNMUNFREIQ-UHFFFAOYSA-N
XLogP6.96
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.03
LogP ≤ 56.96
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-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223741) is [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-(diethylamino)-3-phenoxyquinolin-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)c1Oc1ccccc1.
What is the InChIKey of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is LFUGPNMUNFREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O2/c1-4-39(5-2)28-27(41-21-9-7-6-8-10-21)26(31)22-15-19(11-13-23(22)37-28)29(40,25-17-35-18-38(25)3)20-12-14-24(36-16-20)30(32,33)34/h6-18,40H,4-5H2,1-3H3.
What are the key properties of [4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-(diethylamino)-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 582.03 g/mol, XLogP of 6.96, 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-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).