1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

C17H26F3N5O3 — CID 68534558

IUPAC1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)NC(=O)NC1CCN(c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.C2HF3O2/c1-15(2,11-16)19-14(21)18-12-6-9-20(10-7-12)13-5-3-4-8-17-13;3-2(4,5)1(6)7/h3-5,8,12H,6-7,9-11,16H2,1-2H3,(H2,18,19,21);(H,6,7)
InChIKeyITJAUEAOYCPGDU-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.72
Rot. Bonds4

About 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 68534558) has the molecular formula C17H26F3N5O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID68534558
Molecular FormulaC17H26F3N5O3
Molecular Weight405.42 g/mol
Exact Mass405.20
IUPAC Name1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN)NC(=O)NC1CCN(c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.C2HF3O2/c1-15(2,11-16)19-14(21)18-12-6-9-20(10-7-12)13-5-3-4-8-17-13;3-2(4,5)1(6)7/h3-5,8,12H,6-7,9-11,16H2,1-2H3,(H2,18,19,21);(H,6,7)
InChIKeyITJAUEAOYCPGDU-UHFFFAOYSA-N
XLogP1.72
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
1-[(2R)-butan-2-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 94148159
3-oxo-N-(1-pyridin-2-ylpiperidin-4-yl)butanamide
CID 61250819
2,2-difluoro-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 103514862
5-amino-4-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)pentanamide
CID 82013435
1-(2-methylcyclopentyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 56826840
3-amino-4-oxo-4-[(1-pyridin-2-ylpiperidin-4-yl)amino]butanoic acid
CID 64895091
1-(3-hydroxybutyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111337198
N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]acetamide
CID 143220536
1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111504795
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111722313

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 68534558) is 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is CC(C)(CN)NC(=O)NC1CCN(c2ccccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is ITJAUEAOYCPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.C2HF3O2/c1-15(2,11-16)19-14(21)18-12-6-9-20(10-7-12)13-5-3-4-8-17-13;3-2(4,5)1(6)7/h3-5,8,12H,6-7,9-11,16H2,1-2H3,(H2,18,19,21);(H,6,7).
What are the key properties of 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-methylpropan-2-yl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68534558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).