[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C62H65F9N22O4 — CID 158515642

IUPAC[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H22F3N7O2.C21H22F3N7O.C20H21F3N8O/c1-13-17(29-20-25-11-14(12-26-20)21(22,23)24)4-3-9-30(13)19(32)16-6-5-15(33-2)10-18(16)31-27-7-8-28-31;1-13-5-7-16(19(27-13)31-11-9-26-29-31)20(32)30-10-3-4-17(14(30)2)28-18-8-6-15(12-25-18)21(22,23)24;1-12-8-16(31-27-5-6-28-31)17(24-9-12)18(32)30-7-3-4-15(13(30)2)29-19-25-10-14(11-26-19)20(21,22)23/h5-8,10-13,17H,3-4,9H2,1-2H3,(H,25,26,29);5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,25,28);5-6,8-11,13,15H,3-4,7H2,1-2H3,(H,25,26,29)/t13-,17+;14-,17+;13-,15+/m000/s1
InChIKeyHLPAISYYZXFVSF-DGUNWSDTSA-N
MW1353.33 g/mol
LogP9.56
Rot. Bonds13

About [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 158515642) has the molecular formula C62H65F9N22O4 and a molecular weight of 1353.33 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID158515642
Molecular FormulaC62H65F9N22O4
Molecular Weight1353.33 g/mol
Exact Mass1352.54
IUPAC Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H22F3N7O2.C21H22F3N7O.C20H21F3N8O/c1-13-17(29-20-25-11-14(12-26-20)21(22,23)24)4-3-9-30(13)19(32)16-6-5-15(33-2)10-18(16)31-27-7-8-28-31;1-13-5-7-16(19(27-13)31-11-9-26-29-31)20(32)30-10-3-4-17(14(30)2)28-18-8-6-15(12-25-18)21(22,23)24;1-12-8-16(31-27-5-6-28-31)17(24-9-12)18(32)30-7-3-4-15(13(30)2)29-19-25-10-14(11-26-19)20(21,22)23/h5-8,10-13,17H,3-4,9H2,1-2H3,(H,25,26,29);5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,25,28);5-6,8-11,13,15H,3-4,7H2,1-2H3,(H,25,26,29)/t13-,17+;14-,17+;13-,15+/m000/s1
InChIKeyHLPAISYYZXFVSF-DGUNWSDTSA-N
XLogP9.56
TPSA288.61 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.33
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271954
[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 86271955
[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 90406430
[4-Methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445379
[4-(Difluoromethoxy)-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445388
[4-Methoxy-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445453
US9611277, Example 197
CID 117637773
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(trifluoromethoxy) phenylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 126643310
2-amino-4-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-(oxan-4-yl)benzamide
CID 156304044
[2-Amino-4-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]phenyl]-piperazin-1-ylmethanone
CID 156304166
[2-Amino-4-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 156304173
US11618753, Example 1269
CID 155251734

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 158515642) is [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2ccnn2)n1.Cc1cnc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is HLPAISYYZXFVSF-DGUNWSDTSA-N. The full InChI is InChI=1S/C21H22F3N7O2.C21H22F3N7O.C20H21F3N8O/c1-13-17(29-20-25-11-14(12-26-20)21(22,23)24)4-3-9-30(13)19(32)16-6-5-15(33-2)10-18(16)31-27-7-8-28-31;1-13-5-7-16(19(27-13)31-11-9-26-29-31)20(32)30-10-3-4-17(14(30)2)28-18-8-6-15(12-25-18)21(22,23)24;1-12-8-16(31-27-5-6-28-31)17(24-9-12)18(32)30-7-3-4-15(13(30)2)29-19-25-10-14(11-26-19)20(21,22)23/h5-8,10-13,17H,3-4,9H2,1-2H3,(H,25,26,29);5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,25,28);5-6,8-11,13,15H,3-4,7H2,1-2H3,(H,25,26,29)/t13-,17+;14-,17+;13-,15+/m000/s1.
What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
[4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1353.33 g/mol, XLogP of 9.56, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158515642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).