N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide

C18H19F6N5O — CID 88534815

IUPACN-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide
SMILESCCC(C)(C)/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H19F6N5O/c1-4-16(2,3)27-15(25-13-9-12(28-29-13)18(22,23)24)26-14(30)10-6-5-7-11(8-10)17(19,20)21/h5-9H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKXRUUCPYYASGEP-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.83
Rot. Bonds4

About N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide

N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide (PubChem CID 88534815) has the molecular formula C18H19F6N5O and a molecular weight of 435.37 g/mol. Its IUPAC name is N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide
PubChem CID88534815
Molecular FormulaC18H19F6N5O
Molecular Weight435.37 g/mol
Exact Mass435.15
IUPAC NameN-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide
SMILESCCC(C)(C)/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H19F6N5O/c1-4-16(2,3)27-15(25-13-9-12(28-29-13)18(22,23)24)26-14(30)10-6-5-7-11(8-10)17(19,20)21/h5-9H,4H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKXRUUCPYYASGEP-UHFFFAOYSA-N
XLogP4.83
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.83
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

N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
CID 118099837
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118375506
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167940
2,6-dimethoxy-N-[5-(2-methylbutan-2-yl)-1H-pyrazol-3-yl]benzamide
CID 13239364

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide (CID 88534815) is N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide is CCC(C)(C)/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KXRUUCPYYASGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N5O/c1-4-16(2,3)27-15(25-13-9-12(28-29-13)18(22,23)24)26-14(30)10-6-5-7-11(8-10)17(19,20)21/h5-9H,4H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide?
N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.37 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 88534815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).