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

C27H29F5N6O3 — CID 90101482

IUPAC4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCc1ncc(C(O)(CCN)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C27H29F5N6O3/c1-16-34-14-18(26(40,10-11-33)15-41-22-7-3-6-21(36-22)27(30,31)32)23(35-16)17-8-12-38(13-9-17)25(39)37-24-19(28)4-2-5-20(24)29/h2-7,14,17,40H,8-13,15,33H2,1H3,(H,37,39)
InChIKeyXLTZZZCUGWGAMM-UHFFFAOYSA-N
MW580.56 g/mol
LogP4.50
Rot. Bonds8

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

4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 90101482) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID90101482
Molecular FormulaC27H29F5N6O3
Molecular Weight580.56 g/mol
Exact Mass580.22
IUPAC Name4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCc1ncc(C(O)(CCN)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C27H29F5N6O3/c1-16-34-14-18(26(40,10-11-33)15-41-22-7-3-6-21(36-22)27(30,31)32)23(35-16)17-8-12-38(13-9-17)25(39)37-24-19(28)4-2-5-20(24)29/h2-7,14,17,40H,8-13,15,33H2,1H3,(H,37,39)
InChIKeyXLTZZZCUGWGAMM-UHFFFAOYSA-N
XLogP4.50
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.56
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide with MolForge

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CID 90182165
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CID 155544468

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 90101482) is 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is Cc1ncc(C(O)(CCN)COc2cccc(C(F)(F)F)n2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is XLTZZZCUGWGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N6O3/c1-16-34-14-18(26(40,10-11-33)15-41-22-7-3-6-21(36-22)27(30,31)32)23(35-16)17-8-12-38(13-9-17)25(39)37-24-19(28)4-2-5-20(24)29/h2-7,14,17,40H,8-13,15,33H2,1H3,(H,37,39).
What are the key properties of 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 580.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 90101482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).