ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate

C25H27F5N4O3 — CID 67967023

IUPACethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(C(F)(F)F)cc2)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F5N4O3/c1-2-37-24(36)33-19-10-8-18(9-11-19)32-23(34-22(35)16-5-12-20(26)21(27)13-16)31-14-15-3-6-17(7-4-15)25(28,29)30/h3-7,12-13,18-19H,2,8-11,14H2,1H3,(H,33,36)(H2,31,32,34,35)
InChIKeyYMPHMQZZCCCQIB-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.92
Rot. Bonds6

About ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate

ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 67967023) has the molecular formula C25H27F5N4O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID67967023
Molecular FormulaC25H27F5N4O3
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC Nameethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(C(F)(F)F)cc2)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H27F5N4O3/c1-2-37-24(36)33-19-10-8-18(9-11-19)32-23(34-22(35)16-5-12-20(26)21(27)13-16)31-14-15-3-6-17(7-4-15)25(28,29)30/h3-7,12-13,18-19H,2,8-11,14H2,1H3,(H,33,36)(H2,31,32,34,35)
InChIKeyYMPHMQZZCCCQIB-UHFFFAOYSA-N
XLogP4.92
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.92
H-Bond Donors ≤ 53
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 N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 123498316
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 67967023) is ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(N/C(=N/Cc2ccc(C(F)(F)F)cc2)NC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is YMPHMQZZCCCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N4O3/c1-2-37-24(36)33-19-10-8-18(9-11-19)32-23(34-22(35)16-5-12-20(26)21(27)13-16)31-14-15-3-6-17(7-4-15)25(28,29)30/h3-7,12-13,18-19H,2,8-11,14H2,1H3,(H,33,36)(H2,31,32,34,35).
What are the key properties of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 526.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 67967023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).