tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate

C28H42F3N5O4 — CID 169095669

IUPACtert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)Cn1cc(-c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1=O
InChIInChI=1S/C28H42F3N5O4/c1-19(2)15-35-17-20(14-22(25(35)37)28(29,30)31)24-21(18-36(32-24)23-10-8-9-13-39-23)16-33(6)11-12-34(7)26(38)40-27(3,4)5/h14,17-19,23H,8-13,15-16H2,1-7H3
InChIKeyJLZHGESACURXNX-UHFFFAOYSA-N
MW569.67 g/mol
LogP5.38
Rot. Bonds9

About tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (PubChem CID 169095669) has the molecular formula C28H42F3N5O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
PubChem CID169095669
Molecular FormulaC28H42F3N5O4
Molecular Weight569.67 g/mol
Exact Mass569.32
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
SMILESCC(C)Cn1cc(-c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1=O
InChIInChI=1S/C28H42F3N5O4/c1-19(2)15-35-17-20(14-22(25(35)37)28(29,30)31)24-21(18-36(32-24)23-10-8-9-13-39-23)16-33(6)11-12-34(7)26(38)40-27(3,4)5/h14,17-19,23H,8-13,15-16H2,1-7H3
InChIKeyJLZHGESACURXNX-UHFFFAOYSA-N
XLogP5.38
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate (CID 169095669) is tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is CC(C)Cn1cc(-c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)cc(C(F)(F)F)c1=O.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
The InChIKey is JLZHGESACURXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3N5O4/c1-19(2)15-35-17-20(14-22(25(35)37)28(29,30)31)24-21(18-36(32-24)23-10-8-9-13-39-23)16-33(6)11-12-34(7)26(38)40-27(3,4)5/h14,17-19,23H,8-13,15-16H2,1-7H3.
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate has a molecular weight of 569.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[3-[1-(2-methylpropyl)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 169095669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).