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

C30H27ClF3N5O3 — CID 74223020

IUPAC[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1
InChIInChI=1S/C30H27ClF3N5O3/c1-38(13-14-41-3)28-27(42-21-7-5-4-6-8-21)26(31)22-15-19(9-11-23(22)37-28)29(40,25-17-35-18-39(25)2)20-10-12-24(36-16-20)30(32,33)34/h4-12,15-18,40H,13-14H2,1-3H3
InChIKeyVNLMKCKJADGMDH-UHFFFAOYSA-N
MW598.03 g/mol
LogP6.19
Rot. Bonds9

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

[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223020) has the molecular formula C30H27ClF3N5O3 and a molecular weight of 598.03 g/mol. Its IUPAC name is [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74223020
Molecular FormulaC30H27ClF3N5O3
Molecular Weight598.03 g/mol
Exact Mass597.18
IUPAC Name[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1
InChIInChI=1S/C30H27ClF3N5O3/c1-38(13-14-41-3)28-27(42-21-7-5-4-6-8-21)26(31)22-15-19(9-11-23(22)37-28)29(40,25-17-35-18-39(25)2)20-10-12-24(36-16-20)30(32,33)34/h4-12,15-18,40H,13-14H2,1-3H3
InChIKeyVNLMKCKJADGMDH-UHFFFAOYSA-N
XLogP6.19
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.03
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-(2-methyl-4-pyridinyl)methanol
CID 74222221
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(4-Chloro-2-methoxy-3-((4-(trifluoromethyl)piperidin-1-yl)methyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118022425
8-(3,5-dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(1-methyl-1H-imidazol-2-yl)-quinoline
CID 44191223
8-(3,5-dichloro-pyridin-4-ylmethoxy)-4-(1,5-dimethyl-1H-imidazol-2-yl)-2-methylquinoline
CID 44191224
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
4-[[4-Chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
CID 74221009
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221267
(4-Chloro-2-methoxy-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol
CID 74222308
(2,4-Dichloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
CID 74222810

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223020) is [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1.
What is the InChIKey of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is VNLMKCKJADGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O3/c1-38(13-14-41-3)28-27(42-21-7-5-4-6-8-21)26(31)22-15-19(9-11-23(22)37-28)29(40,25-17-35-18-39(25)2)20-10-12-24(36-16-20)30(32,33)34/h4-12,15-18,40H,13-14H2,1-3H3.
What are the key properties of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 598.03 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).