1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide

C18H33F3N6O — CID 109376695

IUPAC1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N6O/c1-14(18(19,20)21)26-9-11-27(12-10-26)17(23-2)24-6-4-8-25-7-3-5-15(13-25)16(22)28/h14-15H,3-13H2,1-2H3,(H2,22,28)(H,23,24)
InChIKeyOKYZVEAROLJPQT-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.72
Rot. Bonds6

About 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 109376695) has the molecular formula C18H33F3N6O and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID109376695
Molecular FormulaC18H33F3N6O
Molecular Weight406.50 g/mol
Exact Mass406.27
IUPAC Name1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N6O/c1-14(18(19,20)21)26-9-11-27(12-10-26)17(23-2)24-6-4-8-25-7-3-5-15(13-25)16(22)28/h14-15H,3-13H2,1-2H3,(H2,22,28)(H,23,24)
InChIKeyOKYZVEAROLJPQT-UHFFFAOYSA-N
XLogP0.72
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376060
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376061
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376196
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376197
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
CID 109376505
1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109376694
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109377160
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109377161
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377774
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377775
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109378326
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide
CID 109378327

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide (CID 109376695) is 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is OKYZVEAROLJPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N6O/c1-14(18(19,20)21)26-9-11-27(12-10-26)17(23-2)24-6-4-8-25-7-3-5-15(13-25)16(22)28/h14-15H,3-13H2,1-2H3,(H2,22,28)(H,23,24).
What are the key properties of 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 109376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).