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

C28H20ClF6N5O2 — CID 74221268

IUPAC[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C28H20ClF6N5O2/c1-40-14-36-13-23(40)26(41,17-5-8-22(38-12-17)28(33,34)35)16-4-6-20-18(10-16)24(29)19(25(39-20)42-2)9-15-3-7-21(37-11-15)27(30,31)32/h3-8,10-14,41H,9H2,1-2H3
InChIKeyRTUAJPWIBYTPMS-UHFFFAOYSA-N
MW607.94 g/mol
LogP6.33
Rot. Bonds6

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

[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74221268) has the molecular formula C28H20ClF6N5O2 and a molecular weight of 607.94 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74221268
Molecular FormulaC28H20ClF6N5O2
Molecular Weight607.94 g/mol
Exact Mass607.12
IUPAC Name[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C28H20ClF6N5O2/c1-40-14-36-13-23(40)26(41,17-5-8-22(38-12-17)28(33,34)35)16-4-6-20-18(10-16)24(29)19(25(39-20)42-2)9-15-3-7-21(37-11-15)27(30,31)32/h3-8,10-14,41H,9H2,1-2H3
InChIKeyRTUAJPWIBYTPMS-UHFFFAOYSA-N
XLogP6.33
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74221268) is [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is RTUAJPWIBYTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF6N5O2/c1-40-14-36-13-23(40)26(41,17-5-8-22(38-12-17)28(33,34)35)16-4-6-20-18(10-16)24(29)19(25(39-20)42-2)9-15-3-7-21(37-11-15)27(30,31)32/h3-8,10-14,41H,9H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 607.94 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74221268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).