tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate

C31H37F3N6O3 — CID 86712343

IUPACtert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O3/c1-19(27(35)41)23-8-6-5-7-20(23)9-11-26-24(31(32,33)34)18-37-28(39-26)38-22-10-12-25(36-17-22)21-13-15-40(16-14-21)29(42)43-30(2,3)4/h5-8,10,12,17-19,21H,9,11,13-16H2,1-4H3,(H2,35,41)(H,37,38,39)
InChIKeySQKIAIPPWBHLIR-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.12
Rot. Bonds8

About tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 86712343) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID86712343
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC Nametert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O3/c1-19(27(35)41)23-8-6-5-7-20(23)9-11-26-24(31(32,33)34)18-37-28(39-26)38-22-10-12-25(36-17-22)21-13-15-40(16-14-21)29(42)43-30(2,3)4/h5-8,10,12,17-19,21H,9,11,13-16H2,1-4H3,(H2,35,41)(H,37,38,39)
InChIKeySQKIAIPPWBHLIR-UHFFFAOYSA-N
XLogP6.12
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 86712343) is tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is CC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is SQKIAIPPWBHLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-19(27(35)41)23-8-6-5-7-20(23)9-11-26-24(31(32,33)34)18-37-28(39-26)38-22-10-12-25(36-17-22)21-13-15-40(16-14-21)29(42)43-30(2,3)4/h5-8,10,12,17-19,21H,9,11,13-16H2,1-4H3,(H2,35,41)(H,37,38,39).
What are the key properties of tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 598.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).