N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide

C15H26F3N5O — CID 109377617

IUPACN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N5O/c1-11(15(16,17)18)22-7-9-23(10-8-22)14(19-2)21-6-5-20-13(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,21)(H,20,24)
InChIKeyUZRKAJRNEQSHNB-UHFFFAOYSA-N
MW349.40 g/mol
LogP0.66
Rot. Bonds5

About N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 109377617) has the molecular formula C15H26F3N5O and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID109377617
Molecular FormulaC15H26F3N5O
Molecular Weight349.40 g/mol
Exact Mass349.21
IUPAC NameN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H26F3N5O/c1-11(15(16,17)18)22-7-9-23(10-8-22)14(19-2)21-6-5-20-13(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,21)(H,20,24)
InChIKeyUZRKAJRNEQSHNB-UHFFFAOYSA-N
XLogP0.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 109377617) is N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(\NCCNC(=O)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is UZRKAJRNEQSHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N5O/c1-11(15(16,17)18)22-7-9-23(10-8-22)14(19-2)21-6-5-20-13(24)12-3-4-12/h11-12H,3-10H2,1-2H3,(H,19,21)(H,20,24).
What are the key properties of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 349.40 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 109377617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).