4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C28H29F5N6O4 — CID 118378066

IUPAC4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C28H29F5N6O4/c1-16-34-13-19(27(42,14-35-17(2)40)15-43-23-8-4-7-22(37-23)28(31,32)33)24(36-16)18-9-11-39(12-10-18)26(41)38-25-20(29)5-3-6-21(25)30/h3-8,13,18,42H,9-12,14-15H2,1-2H3,(H,35,40)(H,38,41)
InChIKeyZEQZTOBRWXKOLZ-UHFFFAOYSA-N
MW608.57 g/mol
LogP4.29
Rot. Bonds8

About 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378066) has the molecular formula C28H29F5N6O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378066
Molecular FormulaC28H29F5N6O4
Molecular Weight608.57 g/mol
Exact Mass608.22
IUPAC Name4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C28H29F5N6O4/c1-16-34-13-19(27(42,14-35-17(2)40)15-43-23-8-4-7-22(37-23)28(31,32)33)24(36-16)18-9-11-39(12-10-18)26(41)38-25-20(29)5-3-6-21(25)30/h3-8,13,18,42H,9-12,14-15H2,1-2H3,(H,35,40)(H,38,41)
InChIKeyZEQZTOBRWXKOLZ-UHFFFAOYSA-N
XLogP4.29
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378066) is 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=O)NCC(O)(COc1cccc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is ZEQZTOBRWXKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N6O4/c1-16-34-13-19(27(42,14-35-17(2)40)15-43-23-8-4-7-22(37-23)28(31,32)33)24(36-16)18-9-11-39(12-10-18)26(41)38-25-20(29)5-3-6-21(25)30/h3-8,13,18,42H,9-12,14-15H2,1-2H3,(H,35,40)(H,38,41).
What are the key properties of 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 608.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-acetamido-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).