ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate

C25H27F4N3O3 — CID 153035985

IUPACethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(N/C(=N/Cc2cccc(F)c2F)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F4N3O3/c1-2-35-22(33)12-15-6-9-18(10-7-15)31-25(30-14-17-4-3-5-20(27)23(17)29)32-24(34)16-8-11-19(26)21(28)13-16/h3-5,8,11,13,15,18H,2,6-7,9-10,12,14H2,1H3,(H2,30,31,32,34)
InChIKeyVETFXAAJIKHPDS-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.63
Rot. Bonds7

About ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate

ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate (PubChem CID 153035985) has the molecular formula C25H27F4N3O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
PubChem CID153035985
Molecular FormulaC25H27F4N3O3
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC Nameethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(N/C(=N/Cc2cccc(F)c2F)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F4N3O3/c1-2-35-22(33)12-15-6-9-18(10-7-15)31-25(30-14-17-4-3-5-20(27)23(17)29)32-24(34)16-8-11-19(26)21(28)13-16/h3-5,8,11,13,15,18H,2,6-7,9-10,12,14H2,1H3,(H2,30,31,32,34)
InChIKeyVETFXAAJIKHPDS-UHFFFAOYSA-N
XLogP4.63
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993
ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 123498316
ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
CID 174866389
ethyl 2-[cyclopropyl-(3,4-difluorobenzoyl)amino]acetate
CID 61410094
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
ethyl 2-[4-(cyclopropanecarbonylamino)cyclohexyl]acetate
CID 121439164
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
ethyl 2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
CID 175838067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate (CID 153035985) is ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate is CCOC(=O)CC1CCC(N/C(=N/Cc2cccc(F)c2F)NC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate?
The InChIKey is VETFXAAJIKHPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3/c1-2-35-22(33)12-15-6-9-18(10-7-15)31-25(30-14-17-4-3-5-20(27)23(17)29)32-24(34)16-8-11-19(26)21(28)13-16/h3-5,8,11,13,15,18H,2,6-7,9-10,12,14H2,1H3,(H2,30,31,32,34).
What are the key properties of ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate?
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate has a molecular weight of 493.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 153035985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).