N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C20H18F5N5O — CID 123338537

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F5N5O/c1-19(2,3)28-18(27-17(31)10-4-6-13(21)14(22)8-10)26-16-12-9-11(20(23,24)25)5-7-15(12)29-30-16/h4-9H,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyMXZXGNZWRBEAMI-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.86
Rot. Bonds2

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123338537) has the molecular formula C20H18F5N5O and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123338537
Molecular FormulaC20H18F5N5O
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F5N5O/c1-19(2,3)28-18(27-17(31)10-4-6-13(21)14(22)8-10)26-16-12-9-11(20(23,24)25)5-7-15(12)29-30-16/h4-9H,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyMXZXGNZWRBEAMI-UHFFFAOYSA-N
XLogP4.86
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.86
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'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
CID 123419908
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
CID 71192936
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118105603
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 123338537) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is MXZXGNZWRBEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O/c1-19(2,3)28-18(27-17(31)10-4-6-13(21)14(22)8-10)26-16-12-9-11(20(23,24)25)5-7-15(12)29-30-16/h4-9H,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 439.39 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123338537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).