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

C18H31F3N4O2 — CID 109377023

IUPACcyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H31F3N4O2/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-5-8-16(26)27-15-6-3-4-7-15/h14-15H,3-13H2,1-2H3,(H,22,23)
InChIKeyBQJWKKPEJSYCGF-UHFFFAOYSA-N
MW392.47 g/mol
LogP2.40
Rot. Bonds6

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

cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate (PubChem CID 109377023) has the molecular formula C18H31F3N4O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
PubChem CID109377023
Molecular FormulaC18H31F3N4O2
Molecular Weight392.47 g/mol
Exact Mass392.24
IUPAC Namecyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H31F3N4O2/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-5-8-16(26)27-15-6-3-4-7-15/h14-15H,3-13H2,1-2H3,(H,22,23)
InChIKeyBQJWKKPEJSYCGF-UHFFFAOYSA-N
XLogP2.40
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

Ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate;hydroiodide
CID 109376400
Ethyl 4-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butanoate
CID 109376401
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377022
ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109377128
ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 109377129
Cyclopentyl 4-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]butanoate
CID 109471487
cyclopentyl 4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]butanoate
CID 109473215
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155472
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155474
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 112017991
cyclopentyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate;hydroiodide
CID 112150786
cyclopentyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
CID 112150787

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate (CID 109377023) is cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate is C/N=C(\NCCCC(=O)OC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate?
The InChIKey is BQJWKKPEJSYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4O2/c1-14(18(19,20)21)24-10-12-25(13-11-24)17(22-2)23-9-5-8-16(26)27-15-6-3-4-7-15/h14-15H,3-13H2,1-2H3,(H,22,23).
What are the key properties of cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate?
cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate has a molecular weight of 392.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate is sourced from PubChem (CID 109377023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).