[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C26H22ClF6N5O2 — CID 118021975

IUPAC[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)[nH]3)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=1S/C26H22ClF6N5O2/c1-13-35-9-21(36-13)24(39,15-5-6-34-20(8-15)26(31,32)33)14-3-4-19-17(7-14)22(27)18(23(37-19)40-2)12-38-10-16(11-38)25(28,29)30/h3-9,16,39H,10-12H2,1-2H3,(H,35,36)
InChIKeyJXLCBNNOLRFPQI-UHFFFAOYSA-N
MW585.94 g/mol
LogP5.62
Rot. Bonds6

About [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 118021975) has the molecular formula C26H22ClF6N5O2 and a molecular weight of 585.94 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID118021975
Molecular FormulaC26H22ClF6N5O2
Molecular Weight585.94 g/mol
Exact Mass585.14
IUPAC Name[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)[nH]3)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=1S/C26H22ClF6N5O2/c1-13-35-9-21(36-13)24(39,15-5-6-34-20(8-15)26(31,32)33)14-3-4-19-17(7-14)22(27)18(23(37-19)40-2)12-38-10-16(11-38)25(28,29)30/h3-9,16,39H,10-12H2,1-2H3,(H,35,36)
InChIKeyJXLCBNNOLRFPQI-UHFFFAOYSA-N
XLogP5.62
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 118021975) is [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)[nH]3)cc2c(Cl)c1CN1CC(C(F)(F)F)C1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is JXLCBNNOLRFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N5O2/c1-13-35-9-21(36-13)24(39,15-5-6-34-20(8-15)26(31,32)33)14-3-4-19-17(7-14)22(27)18(23(37-19)40-2)12-38-10-16(11-38)25(28,29)30/h3-9,16,39H,10-12H2,1-2H3,(H,35,36).
What are the key properties of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 585.94 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2-methyl-1H-imidazol-5-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 118021975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).