1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

C19H21F3N6OS — CID 148906204

IUPAC1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2C[C@@H](c3cc(C)nc4ncnn34)C[C@@H](C(F)(F)F)C2)s1
InChIInChI=1S/C19H21F3N6OS/c1-11-3-16(28-18(26-11)24-10-25-28)13-5-14(19(20,21)22)8-27(7-13)9-15-6-23-17(30-15)4-12(2)29/h3,6,10,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyPHSRKIWGFLZJEL-UONOGXRCSA-N
MW438.48 g/mol
LogP3.19
Rot. Bonds5

About 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one

1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (PubChem CID 148906204) has the molecular formula C19H21F3N6OS and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
PubChem CID148906204
Molecular FormulaC19H21F3N6OS
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC Name1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one
SMILESCC(=O)Cc1ncc(CN2C[C@@H](c3cc(C)nc4ncnn34)C[C@@H](C(F)(F)F)C2)s1
InChIInChI=1S/C19H21F3N6OS/c1-11-3-16(28-18(26-11)24-10-25-28)13-5-14(19(20,21)22)8-27(7-13)9-15-6-23-17(30-15)4-12(2)29/h3,6,10,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyPHSRKIWGFLZJEL-UONOGXRCSA-N
XLogP3.19
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one with MolForge

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Related Compounds

US11186582, Example 195
CID 118479637
US11186582, Example 196
CID 118479682
US11186582, Example 193
CID 118471406
US11186582, Example 205
CID 118472347
US11186582, Example 202
CID 118472381
US11186582, Example 201
CID 126615658
2-(2-Methyl-1,3-thiazol-4-YL)-1-(4-{pyrazolo[1,5-A]pyrimidin-5-YL}piperidin-1-YL)ethanone
CID 110132802
2-(2,4-Dimethyl-1,3-thiazol-5-YL)-1-(4-{pyrazolo[1,5-A]pyrimidin-5-YL}piperidin-1-YL)ethanone
CID 110132838
3-[7-(Difluoromethyl)-[1,2,4]triazolo[1,5-A]pyrimidin-5-YL]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
CID 110235258
US11186582, Example 194
CID 118472481
US11186582, Example 473
CID 118472511
US11186582, Example 198
CID 118479686

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one (CID 148906204) is 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is CC(=O)Cc1ncc(CN2C[C@@H](c3cc(C)nc4ncnn34)C[C@@H](C(F)(F)F)C2)s1.
What is the InChIKey of 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
The InChIKey is PHSRKIWGFLZJEL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21F3N6OS/c1-11-3-16(28-18(26-11)24-10-25-28)13-5-14(19(20,21)22)8-27(7-13)9-15-6-23-17(30-15)4-12(2)29/h3,6,10,13-14H,4-5,7-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one?
1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one has a molecular weight of 438.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3S,5R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]propan-2-one is sourced from PubChem (CID 148906204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).