1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone

C27H25ClF3N5O3 — CID 74221265

IUPAC1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25ClF3N5O3/c1-15(37)36-13-19(14-36)26(38,23-12-32-34-35(23)2)18-8-9-22-20(11-18)24(28)21(25(33-22)39-3)10-16-4-6-17(7-5-16)27(29,30)31/h4-9,11-12,19,38H,10,13-14H2,1-3H3
InChIKeyWTWRESCNHUYFQH-UHFFFAOYSA-N
MW559.98 g/mol
LogP4.35
Rot. Bonds6

About 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone

1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 74221265) has the molecular formula C27H25ClF3N5O3 and a molecular weight of 559.98 g/mol. Its IUPAC name is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
PubChem CID74221265
Molecular FormulaC27H25ClF3N5O3
Molecular Weight559.98 g/mol
Exact Mass559.16
IUPAC Name1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25ClF3N5O3/c1-15(37)36-13-19(14-36)26(38,23-12-32-34-35(23)2)18-8-9-22-20(11-18)24(28)21(25(33-22)39-3)10-16-4-6-17(7-5-16)27(29,30)31/h4-9,11-12,19,38H,10,13-14H2,1-3H3
InChIKeyWTWRESCNHUYFQH-UHFFFAOYSA-N
XLogP4.35
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone (CID 74221265) is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The InChIKey is WTWRESCNHUYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3/c1-15(37)36-13-19(14-36)26(38,23-12-32-34-35(23)2)18-8-9-22-20(11-18)24(28)21(25(33-22)39-3)10-16-4-6-17(7-5-16)27(29,30)31/h4-9,11-12,19,38H,10,13-14H2,1-3H3.
What are the key properties of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 559.98 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 74221265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).