[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H21ClF4N4O2 — CID 86716148

IUPAC[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C28H21ClF4N4O2/c1-15-9-18(11-20-24(29)23(26(39-3)36-25(15)20)16-5-4-6-19(30)10-16)27(38,22-13-34-14-37(22)2)17-7-8-21(35-12-17)28(31,32)33/h4-14,38H,1-3H3
InChIKeyHZLVLXKXQNWOCP-UHFFFAOYSA-N
MW556.95 g/mol
LogP6.44
Rot. Bonds5

About [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 86716148) has the molecular formula C28H21ClF4N4O2 and a molecular weight of 556.95 g/mol. Its IUPAC name is [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID86716148
Molecular FormulaC28H21ClF4N4O2
Molecular Weight556.95 g/mol
Exact Mass556.13
IUPAC Name[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cccc(F)c1
InChIInChI=1S/C28H21ClF4N4O2/c1-15-9-18(11-20-24(29)23(26(39-3)36-25(15)20)16-5-4-6-19(30)10-16)27(38,22-13-34-14-37(22)2)17-7-8-21(35-12-17)28(31,32)33/h4-14,38H,1-3H3
InChIKeyHZLVLXKXQNWOCP-UHFFFAOYSA-N
XLogP6.44
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 86716148) is [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cccc(F)c1.
What is the InChIKey of [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is HZLVLXKXQNWOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N4O2/c1-15-9-18(11-20-24(29)23(26(39-3)36-25(15)20)16-5-4-6-19(30)10-16)27(38,22-13-34-14-37(22)2)17-7-8-21(35-12-17)28(31,32)33/h4-14,38H,1-3H3.
What are the key properties of [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 556.95 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(3-fluorophenyl)-2-methoxy-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 86716148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).