N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide

C21H20F5N5O2 — CID 163865027

IUPACN-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCCC/N=C(/N=C1NN=C2C=C(C(F)(F)F)CC=C21)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F5N5O2/c1-2-33-9-3-8-27-20(29-19(32)12-4-7-15(22)16(23)10-12)28-18-14-6-5-13(21(24,25)26)11-17(14)30-31-18/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H2,27,28,29,31,32)
InChIKeyPFXJUYSYARJWFQ-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.65
Rot. Bonds6

About N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 163865027) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID163865027
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC NameN-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCCC/N=C(/N=C1NN=C2C=C(C(F)(F)F)CC=C21)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F5N5O2/c1-2-33-9-3-8-27-20(29-19(32)12-4-7-15(22)16(23)10-12)28-18-14-6-5-13(21(24,25)26)11-17(14)30-31-18/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H2,27,28,29,31,32)
InChIKeyPFXJUYSYARJWFQ-UHFFFAOYSA-N
XLogP3.65
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123435976
N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118375506
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
2-ethoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7237354
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533
N-(3-ethoxypropyl)-3-fluoro-4-methoxybenzamide
CID 99610658
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993

Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide (CID 163865027) is N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide is CCOCCC/N=C(/N=C1NN=C2C=C(C(F)(F)F)CC=C21)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is PFXJUYSYARJWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-2-33-9-3-8-27-20(29-19(32)12-4-7-15(22)16(23)10-12)28-18-14-6-5-13(21(24,25)26)11-17(14)30-31-18/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H2,27,28,29,31,32).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 469.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-[6-(trifluoromethyl)-2,5-dihydroindazol-3-ylidene]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 163865027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).