3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide

C15H28F3N5O — CID 109378205

IUPAC3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-11(2)21-13(24)5-6-20-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyARJXUAPBZIOFNM-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.04
Rot. Bonds5

About 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 109378205) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID109378205
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC Name3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O/c1-11(2)21-13(24)5-6-20-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyARJXUAPBZIOFNM-UHFFFAOYSA-N
XLogP1.04
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide (CID 109378205) is 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(\NCCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is ARJXUAPBZIOFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-11(2)21-13(24)5-6-20-14(19-4)23-9-7-22(8-10-23)12(3)15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)(H,21,24).
What are the key properties of 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 351.42 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 109378205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).