1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C23H26F3N7O2S — CID 160620603

IUPAC1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1
InChIInChI=1S/C23H26F3N7O2S/c1-12-29-13(2)33(31-12)10-18(35)32-6-5-15(7-17(32)11-34)20-19(30-22(36-20)23(24,25)26)16-8-27-21(28-9-16)14-3-4-14/h8-9,14-15,17,34H,3-7,10-11H2,1-2H3/t15?,17-/m0/s1
InChIKeyRGQNRMIMJUUXBF-LWKPJOBUSA-N
MW521.57 g/mol
LogP3.47
Rot. Bonds6

About 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 160620603) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID160620603
Molecular FormulaC23H26F3N7O2S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1
InChIInChI=1S/C23H26F3N7O2S/c1-12-29-13(2)33(31-12)10-18(35)32-6-5-15(7-17(32)11-34)20-19(30-22(36-20)23(24,25)26)16-8-27-21(28-9-16)14-3-4-14/h8-9,14-15,17,34H,3-7,10-11H2,1-2H3/t15?,17-/m0/s1
InChIKeyRGQNRMIMJUUXBF-LWKPJOBUSA-N
XLogP3.47
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 160620603) is 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCC(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2CO)n1.
What is the InChIKey of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is RGQNRMIMJUUXBF-LWKPJOBUSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c1-12-29-13(2)33(31-12)10-18(35)32-6-5-15(7-17(32)11-34)20-19(30-22(36-20)23(24,25)26)16-8-27-21(28-9-16)14-3-4-14/h8-9,14-15,17,34H,3-7,10-11H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 521.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 160620603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).