tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate

C19H28F3N3O4 — CID 86936281

IUPACtert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C19H28F3N3O4/c1-12(2)8-14(9-23-17(28)29-18(3,4)5)24-15(26)11-25-10-13(19(20,21)22)6-7-16(25)27/h6-7,10,12,14H,8-9,11H2,1-5H3,(H,23,28)(H,24,26)
InChIKeyICJKIUJBXWXVPB-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate

tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate (PubChem CID 86936281) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate
PubChem CID86936281
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C19H28F3N3O4/c1-12(2)8-14(9-23-17(28)29-18(3,4)5)24-15(26)11-25-10-13(19(20,21)22)6-7-16(25)27/h6-7,10,12,14H,8-9,11H2,1-5H3,(H,23,28)(H,24,26)
InChIKeyICJKIUJBXWXVPB-UHFFFAOYSA-N
XLogP2.92
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate (CID 86936281) is tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NC(=O)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate?
The InChIKey is ICJKIUJBXWXVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O4/c1-12(2)8-14(9-23-17(28)29-18(3,4)5)24-15(26)11-25-10-13(19(20,21)22)6-7-16(25)27/h6-7,10,12,14H,8-9,11H2,1-5H3,(H,23,28)(H,24,26).
What are the key properties of tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate?
tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate has a molecular weight of 419.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-2-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]pentyl]carbamate is sourced from PubChem (CID 86936281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).