2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide

C18H33F3IN5O — CID 109378238

IUPAC2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5O.HI/c1-14(18(19,20)21)25-9-11-26(12-10-25)17(22-2)24-8-7-23-16(27)13-15-5-3-4-6-15;/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyYRRJOQNCOCAAAW-UHFFFAOYSA-N
MW519.39 g/mol
LogP2.44
Rot. Bonds6

About 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 109378238) has the molecular formula C18H33F3IN5O and a molecular weight of 519.39 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID109378238
Molecular FormulaC18H33F3IN5O
Molecular Weight519.39 g/mol
Exact Mass519.17
IUPAC Name2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H32F3N5O.HI/c1-14(18(19,20)21)25-9-11-26(12-10-25)17(22-2)24-8-7-23-16(27)13-15-5-3-4-6-15;/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyYRRJOQNCOCAAAW-UHFFFAOYSA-N
XLogP2.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide (CID 109378238) is 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is YRRJOQNCOCAAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O.HI/c1-14(18(19,20)21)25-9-11-26(12-10-25)17(22-2)24-8-7-23-16(27)13-15-5-3-4-6-15;/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 519.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 109378238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).