N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C18H22F3N5O2 — CID 118375506

IUPACN-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCCOCCC/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C)[nH]n1
InChIInChI=1S/C18H22F3N5O2/c1-3-28-10-4-9-22-17(23-15-11-12(2)25-26-15)24-16(27)13-5-7-14(8-6-13)18(19,20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyCRLFNCMCSZQXCH-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.36
Rot. Bonds7

About N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118375506) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118375506
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC NameN-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCCOCCC/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C)[nH]n1
InChIInChI=1S/C18H22F3N5O2/c1-3-28-10-4-9-22-17(23-15-11-12(2)25-26-15)24-16(27)13-5-7-14(8-6-13)18(19,20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyCRLFNCMCSZQXCH-UHFFFAOYSA-N
XLogP3.36
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
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'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
2-ethoxyethyl N'-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidate
CID 7416243
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 47148594
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645
4-ethoxy-N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]benzamide
CID 47038574
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111944551

Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 118375506) is N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is CCOCCC/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CRLFNCMCSZQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-3-28-10-4-9-22-17(23-15-11-12(2)25-26-15)24-16(27)13-5-7-14(8-6-13)18(19,20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 397.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118375506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).