N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide

C30H36ClF5N4O — CID 139354641

IUPACN-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCCCCC1=CCCCC1C(/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cccc(Cl)c1)C(C)C(N)C(F)(F)F
InChIInChI=1S/C30H36ClF5N4O/c1-3-4-5-9-19-10-6-7-13-23(19)26(18(2)27(37)30(34,35)36)39-29(38-22-12-8-11-21(31)17-22)40-28(41)20-14-15-24(32)25(33)16-20/h8,10-12,14-18,23,26-27H,3-7,9,13,37H2,1-2H3,(H2,38,39,40,41)
InChIKeyWVBCDSSAZXDXSO-UHFFFAOYSA-N
MW599.09 g/mol
LogP8.02
Rot. Bonds10

About N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 139354641) has the molecular formula C30H36ClF5N4O and a molecular weight of 599.09 g/mol. Its IUPAC name is N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID139354641
Molecular FormulaC30H36ClF5N4O
Molecular Weight599.09 g/mol
Exact Mass598.25
IUPAC NameN-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCCCCC1=CCCCC1C(/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cccc(Cl)c1)C(C)C(N)C(F)(F)F
InChIInChI=1S/C30H36ClF5N4O/c1-3-4-5-9-19-10-6-7-13-23(19)26(18(2)27(37)30(34,35)36)39-29(38-22-12-8-11-21(31)17-22)40-28(41)20-14-15-24(32)25(33)16-20/h8,10-12,14-18,23,26-27H,3-7,9,13,37H2,1-2H3,(H2,38,39,40,41)
InChIKeyWVBCDSSAZXDXSO-UHFFFAOYSA-N
XLogP8.02
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide with MolForge

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Related Compounds

tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
CID 67966949
N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
CID 67966965
[(2-amino-6-fluorophenyl)-[[(3-chloro-5-fluoroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]methyl]-butylidene-methylazanium
CID 123259420
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 94090395
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
3,4-difluoro-N-[4-(pentylamino)phenyl]benzamide
CID 112985224
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide (CID 139354641) is N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide is CCCCCC1=CCCCC1C(/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cccc(Cl)c1)C(C)C(N)C(F)(F)F.
What is the InChIKey of N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is WVBCDSSAZXDXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF5N4O/c1-3-4-5-9-19-10-6-7-13-23(19)26(18(2)27(37)30(34,35)36)39-29(38-22-12-8-11-21(31)17-22)40-28(41)20-14-15-24(32)25(33)16-20/h8,10-12,14-18,23,26-27H,3-7,9,13,37H2,1-2H3,(H2,38,39,40,41).
What are the key properties of N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 599.09 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 139354641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).