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

C25H27ClF3N3O3 — CID 160599587

IUPACethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(N/C(=N/Cc2ccc(Cl)cc2F)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27ClF3N3O3/c1-2-35-23(33)11-15-3-8-19(9-4-15)31-25(30-14-17-5-7-18(26)13-21(17)28)32-24(34)16-6-10-20(27)22(29)12-16/h5-7,10,12-13,15,19H,2-4,8-9,11,14H2,1H3,(H2,30,31,32,34)
InChIKeyRECBLXNJPACPGT-UHFFFAOYSA-N
MW509.96 g/mol
LogP5.14
Rot. Bonds7

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

ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate (PubChem CID 160599587) has the molecular formula C25H27ClF3N3O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
PubChem CID160599587
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Nameethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(N/C(=N/Cc2ccc(Cl)cc2F)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27ClF3N3O3/c1-2-35-23(33)11-15-3-8-19(9-4-15)31-25(30-14-17-5-7-18(26)13-21(17)28)32-24(34)16-6-10-20(27)22(29)12-16/h5-7,10,12-13,15,19H,2-4,8-9,11,14H2,1H3,(H2,30,31,32,34)
InChIKeyRECBLXNJPACPGT-UHFFFAOYSA-N
XLogP5.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 55.14
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-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
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
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
ethyl 2-[cyclopropyl-(3,4-difluorobenzoyl)amino]acetate
CID 61410094
ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
CID 174866389
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate (CID 160599587) is ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate is CCOC(=O)CC1CCC(N/C(=N/Cc2ccc(Cl)cc2F)NC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate?
The InChIKey is RECBLXNJPACPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3/c1-2-35-23(33)11-15-3-8-19(9-4-15)31-25(30-14-17-5-7-18(26)13-21(17)28)32-24(34)16-6-10-20(27)22(29)12-16/h5-7,10,12-13,15,19H,2-4,8-9,11,14H2,1H3,(H2,30,31,32,34).
What are the key properties of ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate?
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate has a molecular weight of 509.96 g/mol, XLogP of 5.14, 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'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 160599587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).