3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide

C29H36Cl2F3N5O — CID 68891648

IUPAC3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1
InChIInChI=1S/C29H36Cl2F3N5O/c1-17-15-39(16-18(2)36-17)28(38-23-10-5-20(6-11-23)29(32,33)34)37-22-8-3-19(4-9-22)25(14-27(35)40)24-12-7-21(30)13-26(24)31/h3-4,7-9,12-13,17-18,20,23,25,36H,5-6,10-11,14-16H2,1-2H3,(H2,35,40)(H,37,38)
InChIKeyRMXRYLAUDASHDG-UHFFFAOYSA-N
MW598.54 g/mol
LogP6.57
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide

3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68891648) has the molecular formula C29H36Cl2F3N5O and a molecular weight of 598.54 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
PubChem CID68891648
Molecular FormulaC29H36Cl2F3N5O
Molecular Weight598.54 g/mol
Exact Mass597.22
IUPAC Name3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESCC1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1
InChIInChI=1S/C29H36Cl2F3N5O/c1-17-15-39(16-18(2)36-17)28(38-23-10-5-20(6-11-23)29(32,33)34)37-22-8-3-19(4-9-22)25(14-27(35)40)24-12-7-21(30)13-26(24)31/h3-4,7-9,12-13,17-18,20,23,25,36H,5-6,10-11,14-16H2,1-2H3,(H2,35,40)(H,37,38)
InChIKeyRMXRYLAUDASHDG-UHFFFAOYSA-N
XLogP6.57
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[(N-Cyclohexyl-3,5-dimethyl-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 9958649
4-[[N'-(2-amino-2-methylpropyl)-N-cyclohexylcarbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 11237444
(1S)-[2-{4-[3-(2,4-dichlorophenyl)propionyl]-1-piperazinyl}-5-(trifluoromethyl)phenyl]-3-methylbutylamine
CID 44415406
1-(4-(2-(1-Amino-2-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one
CID 44415453
(S)-3-amino-N-(1-(2-(4-(3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)-5-(trifluoromethyl)phenyl)-3-methylbutyl)propanamide
CID 44415479
4-[(N-Cyclohexyl-3-oxo-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 11179871
4-[(N-Cyclohexyl-4-phenyl-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 11192466
4-[[N-cyclohexyl-C-[(2R,5S)-2,5-dimethylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 11249545
4-[(N-Cyclohexyl-3,5-dimethyl-piperidine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 11272524
4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 11295934
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(N,N'-dicyclohexyl-N-methylcarbamimidoyl)amino]benzamide
CID 11318528
4-[(N-Cyclohexyl-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
CID 11341045

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide (CID 68891648) is 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide is CC1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CC(C)N1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The InChIKey is RMXRYLAUDASHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N5O/c1-17-15-39(16-18(2)36-17)28(38-23-10-5-20(6-11-23)29(32,33)34)37-22-8-3-19(4-9-22)25(14-27(35)40)24-12-7-21(30)13-26(24)31/h3-4,7-9,12-13,17-18,20,23,25,36H,5-6,10-11,14-16H2,1-2H3,(H2,35,40)(H,37,38).
What are the key properties of 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 598.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-[4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68891648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).