(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol

C26H31ClF3N5O3 — CID 138805817

IUPAC(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
SMILESCOc1nc2ccc([C@](O)(c3cnnn3C)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H31ClF3N5O3/c1-34-22(14-31-33-34)25(36,16-7-11-38-12-8-16)18-3-4-21-19(13-18)23(27)20(24(32-21)37-2)15-35-9-5-17(6-10-35)26(28,29)30/h3-4,13-14,16-17,36H,5-12,15H2,1-2H3/t25-/m0/s1
InChIKeyKNDITTIGULOTRE-VWLOTQADSA-N
MW554.01 g/mol
LogP4.46
Rot. Bonds6

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

(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol (PubChem CID 138805817) has the molecular formula C26H31ClF3N5O3 and a molecular weight of 554.01 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol.

Molecular Properties

Compound Name(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
PubChem CID138805817
Molecular FormulaC26H31ClF3N5O3
Molecular Weight554.01 g/mol
Exact Mass553.21
IUPAC Name(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
SMILESCOc1nc2ccc([C@](O)(c3cnnn3C)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C26H31ClF3N5O3/c1-34-22(14-31-33-34)25(36,16-7-11-38-12-8-16)18-3-4-21-19(13-18)23(27)20(24(32-21)37-2)15-35-9-5-17(6-10-35)26(28,29)30/h3-4,13-14,16-17,36H,5-12,15H2,1-2H3/t25-/m0/s1
InChIKeyKNDITTIGULOTRE-VWLOTQADSA-N
XLogP4.46
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.01
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
CID 138115387
(4-chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(2,6-dimethylpyridin-3-yl)(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74221202
[4-Chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethylpyridin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118022257
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(oxan-4-yl)methanol
CID 118022419
(4-Chloro-2-methoxy-3-((4-(trifluoromethyl)piperidin-1-yl)methyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(2-(trifluoromethyl)pyridin-4-yl)methanol
CID 118022425
US10201546, Example 136a
CID 118023050
[4-Chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethylpyridin-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118023081
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol
CID 74220611
(3-(4-(1H-Pyrazol-1-yl)benzyl)-4-chloro-2-methoxyquinolin-6-yl)bis(1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 74220947
(4-Chloro-2-methoxy-3-(4-(trifluoromethyl)benzyl)quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)(6-(trifluoromethyl)pyridin-3-yl)methanol
CID 74221008
5-[4-Chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]-2-methoxyquinolin-3-yl]pyrimidine-2-carbonitrile
CID 118005577
[4-Chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)methanol
CID 118005933

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol (CID 138805817) is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol.
What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol is COc1nc2ccc([C@](O)(c3cnnn3C)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The InChIKey is KNDITTIGULOTRE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31ClF3N5O3/c1-34-22(14-31-33-34)25(36,16-7-11-38-12-8-16)18-3-4-21-19(13-18)23(27)20(24(32-21)37-2)15-35-9-5-17(6-10-35)26(28,29)30/h3-4,13-14,16-17,36H,5-12,15H2,1-2H3/t25-/m0/s1.
What are the key properties of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol has a molecular weight of 554.01 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol is sourced from PubChem (CID 138805817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).