1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C19H36F3IN6O — CID 109377160

IUPAC1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29;/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25);1H
InChIKeyVHGKUDYYBZLDGW-UHFFFAOYSA-N
MW548.44 g/mol
LogP1.73
Rot. Bonds7

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

1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 109377160) has the molecular formula C19H36F3IN6O and a molecular weight of 548.44 g/mol. Its IUPAC name is 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID109377160
Molecular FormulaC19H36F3IN6O
Molecular Weight548.44 g/mol
Exact Mass548.19
IUPAC Name1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29;/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25);1H
InChIKeyVHGKUDYYBZLDGW-UHFFFAOYSA-N
XLogP1.73
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 51.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 109377160) is 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is VHGKUDYYBZLDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29;/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25);1H.
What are the key properties of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 548.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 109377160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).