[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C31H25Cl2F3IN5O3 — CID 153234870

IUPAC[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(I)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C31H25Cl2F3IN5O3/c1-17(37)44-22-14-42(15-22)29-28(45-21-7-5-20(32)6-8-21)27(33)23-11-18(3-9-24(23)40-29)30(43,26-13-38-16-41(26)2)19-4-10-25(39-12-19)31(34,35)36/h3-13,16-17,22,43H,14-15H2,1-2H3
InChIKeyWQHCAXIINBIMTB-UHFFFAOYSA-N
MW770.38 g/mol
LogP7.75
Rot. Bonds8

About [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 153234870) has the molecular formula C31H25Cl2F3IN5O3 and a molecular weight of 770.38 g/mol. Its IUPAC name is [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID153234870
Molecular FormulaC31H25Cl2F3IN5O3
Molecular Weight770.38 g/mol
Exact Mass769.03
IUPAC Name[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(I)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C31H25Cl2F3IN5O3/c1-17(37)44-22-14-42(15-22)29-28(45-21-7-5-20(32)6-8-21)27(33)23-11-18(3-9-24(23)40-29)30(43,26-13-38-16-41(26)2)19-4-10-25(39-12-19)31(34,35)36/h3-13,16-17,22,43H,14-15H2,1-2H3
InChIKeyWQHCAXIINBIMTB-UHFFFAOYSA-N
XLogP7.75
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.38
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
(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
5-[4-Chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
CID 118005577
[4-Chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118006087
[4-Chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 118006112
(3-Benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 118006189

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 153234870) is [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CC(I)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.
What is the InChIKey of [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is WQHCAXIINBIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3IN5O3/c1-17(37)44-22-14-42(15-22)29-28(45-21-7-5-20(32)6-8-21)27(33)23-11-18(3-9-24(23)40-29)30(43,26-13-38-16-41(26)2)19-4-10-25(39-12-19)31(34,35)36/h3-13,16-17,22,43H,14-15H2,1-2H3.
What are the key properties of [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 770.38 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4-chlorophenoxy)-2-[3-(1-iodoethoxy)azetidin-1-yl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 153234870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).