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

C26H30ClF3N6O3 — CID 138805819

IUPAC1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]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)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O3/c1-15(37)36-12-18(13-36)25(38,22-11-31-33-34(22)2)17-4-5-21-19(10-17)23(27)20(24(32-21)39-3)14-35-8-6-16(7-9-35)26(28,29)30/h4-5,10-11,16,18,38H,6-9,12-14H2,1-3H3/t25-/m1/s1
InChIKeyXAUSMEPFLGQVGI-RUZDIDTESA-N
MW567.01 g/mol
LogP3.51
Rot. Bonds6

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

1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 138805819) has the molecular formula C26H30ClF3N6O3 and a molecular weight of 567.01 g/mol. Its IUPAC name is 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
PubChem CID138805819
Molecular FormulaC26H30ClF3N6O3
Molecular Weight567.01 g/mol
Exact Mass566.20
IUPAC Name1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]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)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H30ClF3N6O3/c1-15(37)36-12-18(13-36)25(38,22-11-31-33-34(22)2)17-4-5-21-19(10-17)23(27)20(24(32-21)39-3)14-35-8-6-16(7-9-35)26(28,29)30/h4-5,10-11,16,18,38H,6-9,12-14H2,1-3H3/t25-/m1/s1
InChIKeyXAUSMEPFLGQVGI-RUZDIDTESA-N
XLogP3.51
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.01
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone (CID 138805819) is 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]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)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
The InChIKey is XAUSMEPFLGQVGI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30ClF3N6O3/c1-15(37)36-12-18(13-36)25(38,22-11-31-33-34(22)2)17-4-5-21-19(10-17)23(27)20(24(32-21)39-3)14-35-8-6-16(7-9-35)26(28,29)30/h4-5,10-11,16,18,38H,6-9,12-14H2,1-3H3/t25-/m1/s1.
What are the key properties of 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone?
1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 567.01 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 138805819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).