benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H27F5N6O3 — CID 177052057

IUPACbenzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)Cn1cc(-c2nc(NC3CCN(C(=O)OCc4ccccc4)CC3(F)F)ncc2C(F)(F)F)cn1
InChIInChI=1S/C25H27F5N6O3/c1-23(2,38)14-36-12-17(10-32-36)20-18(25(28,29)30)11-31-21(34-20)33-19-8-9-35(15-24(19,26)27)22(37)39-13-16-6-4-3-5-7-16/h3-7,10-12,19,38H,8-9,13-15H2,1-2H3,(H,31,33,34)
InChIKeyCPEYQUFBSKHYAK-UHFFFAOYSA-N
MW554.52 g/mol
LogP4.59
Rot. Bonds7

About benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 177052057) has the molecular formula C25H27F5N6O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID177052057
Molecular FormulaC25H27F5N6O3
Molecular Weight554.52 g/mol
Exact Mass554.21
IUPAC Namebenzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(O)Cn1cc(-c2nc(NC3CCN(C(=O)OCc4ccccc4)CC3(F)F)ncc2C(F)(F)F)cn1
InChIInChI=1S/C25H27F5N6O3/c1-23(2,38)14-36-12-17(10-32-36)20-18(25(28,29)30)11-31-21(34-20)33-19-8-9-35(15-24(19,26)27)22(37)39-13-16-6-4-3-5-7-16/h3-7,10-12,19,38H,8-9,13-15H2,1-2H3,(H,31,33,34)
InChIKeyCPEYQUFBSKHYAK-UHFFFAOYSA-N
XLogP4.59
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 177052057) is benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(O)Cn1cc(-c2nc(NC3CCN(C(=O)OCc4ccccc4)CC3(F)F)ncc2C(F)(F)F)cn1.
What is the InChIKey of benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CPEYQUFBSKHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O3/c1-23(2,38)14-36-12-17(10-32-36)20-18(25(28,29)30)11-31-21(34-20)33-19-8-9-35(15-24(19,26)27)22(37)39-13-16-6-4-3-5-7-16/h3-7,10-12,19,38H,8-9,13-15H2,1-2H3,(H,31,33,34).
What are the key properties of benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 554.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177052057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).