tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

C22H27F5N6O2 — CID 140688869

IUPACtert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H27F5N6O2/c1-13-29-11-15(21(23,24)12-30-16-5-8-28-18(32-16)22(25,26)27)17(31-13)14-6-9-33(10-7-14)19(34)35-20(2,3)4/h5,8,11,14H,6-7,9-10,12H2,1-4H3,(H,28,30,32)
InChIKeyORVBYUNFVNWBQS-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 140688869) has the molecular formula C22H27F5N6O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID140688869
Molecular FormulaC22H27F5N6O2
Molecular Weight502.49 g/mol
Exact Mass502.21
IUPAC Nametert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H27F5N6O2/c1-13-29-11-15(21(23,24)12-30-16-5-8-28-18(32-16)22(25,26)27)17(31-13)14-6-9-33(10-7-14)19(34)35-20(2,3)4/h5,8,11,14H,6-7,9-10,12H2,1-4H3,(H,28,30,32)
InChIKeyORVBYUNFVNWBQS-UHFFFAOYSA-N
XLogP4.91
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(4-(4-(trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-2-ylamino)piperidine-1-carboxylate
CID 53319165
2,2-Difluoro-1-{3-[2-isobutyl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685322
1-[4-[[6-(Pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 95822385
1-{3-[2-Methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-YL]piperidin-1-YL}propan-1-one
CID 110256849
US10030012, Example 36
CID 78318998
Tert-butyl 4-[[methyl-[6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11669915
Tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
CID 18187686
tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate
CID 69090018
Tert-butyl 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 69684291
N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-pyrimidin-2-ylacetamide
CID 71238708
1-[4-[2-Propan-2-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 86341976
2,2-Difluoro-1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 86341977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate (CID 140688869) is tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is Cc1ncc(C(F)(F)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is ORVBYUNFVNWBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5N6O2/c1-13-29-11-15(21(23,24)12-30-16-5-8-28-18(32-16)22(25,26)27)17(31-13)14-6-9-33(10-7-14)19(34)35-20(2,3)4/h5,8,11,14H,6-7,9-10,12H2,1-4H3,(H,28,30,32).
What are the key properties of tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1,1-difluoro-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140688869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).