tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

C28H37F3N4O4 — CID 25100162

IUPACtert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccc(-c3cccc(C(=O)NCCO)c3)nc2)CC1
InChIInChI=1S/C28H37F3N4O4/c1-27(2,3)39-26(38)34-13-9-23(10-14-34)35(15-11-28(29,30)31)19-20-7-8-24(33-18-20)21-5-4-6-22(17-21)25(37)32-12-16-36/h4-8,17-18,23,36H,9-16,19H2,1-3H3,(H,32,37)
InChIKeyFVAKEXDOBHRNOB-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (PubChem CID 25100162) has the molecular formula C28H37F3N4O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
PubChem CID25100162
Molecular FormulaC28H37F3N4O4
Molecular Weight550.62 g/mol
Exact Mass550.28
IUPAC Nametert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccc(-c3cccc(C(=O)NCCO)c3)nc2)CC1
InChIInChI=1S/C28H37F3N4O4/c1-27(2,3)39-26(38)34-13-9-23(10-14-34)35(15-11-28(29,30)31)19-20-7-8-24(33-18-20)21-5-4-6-22(17-21)25(37)32-12-16-36/h4-8,17-18,23,36H,9-16,19H2,1-3H3,(H,32,37)
InChIKeyFVAKEXDOBHRNOB-UHFFFAOYSA-N
XLogP4.62
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (CID 25100162) is tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccc(-c3cccc(C(=O)NCCO)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The InChIKey is FVAKEXDOBHRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O4/c1-27(2,3)39-26(38)34-13-9-23(10-14-34)35(15-11-28(29,30)31)19-20-7-8-24(33-18-20)21-5-4-6-22(17-21)25(37)32-12-16-36/h4-8,17-18,23,36H,9-16,19H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[3-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 25100162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).