N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H21F4N5O — CID 67965776

IUPACN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H21F4N5O/c1-21(2,3)29-20(28-19(32)14-4-8-15(9-5-14)22(24,25)26)27-18-12-17(30-31-18)13-6-10-16(23)11-7-13/h4-12H,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyIOAHPDCNBBWRSV-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.23
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 67965776) has the molecular formula C22H21F4N5O and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID67965776
Molecular FormulaC22H21F4N5O
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H21F4N5O/c1-21(2,3)29-20(28-19(32)14-4-8-15(9-5-14)22(24,25)26)27-18-12-17(30-31-18)13-6-10-16(23)11-7-13/h4-12H,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyIOAHPDCNBBWRSV-UHFFFAOYSA-N
XLogP5.23
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 67965776) is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IOAHPDCNBBWRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O/c1-21(2,3)29-20(28-19(32)14-4-8-15(9-5-14)22(24,25)26)27-18-12-17(30-31-18)13-6-10-16(23)11-7-13/h4-12H,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 447.44 g/mol, XLogP of 5.23, 3 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-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 67965776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).