2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide

C15H16ClF3N6O3 — CID 168841014

IUPAC2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
SMILESCCn1nnnc1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C15H16ClF3N6O3/c1-4-25-14(22-23-24-25)21-13(27)8-5-6-9(28-15(17,18)19)11(10(8)16)20-12(26)7(2)3/h5-7H,4H2,1-3H3,(H,20,26)(H,21,22,24,27)
InChIKeyKPNUUOGRMMAUGK-UHFFFAOYSA-N
MW420.78 g/mol
LogP3.09
Rot. Bonds6

About 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide

2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide (PubChem CID 168841014) has the molecular formula C15H16ClF3N6O3 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
PubChem CID168841014
Molecular FormulaC15H16ClF3N6O3
Molecular Weight420.78 g/mol
Exact Mass420.09
IUPAC Name2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
SMILESCCn1nnnc1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)C)c1Cl
InChIInChI=1S/C15H16ClF3N6O3/c1-4-25-14(22-23-24-25)21-13(27)8-5-6-9(28-15(17,18)19)11(10(8)16)20-12(26)7(2)3/h5-7H,4H2,1-3H3,(H,20,26)(H,21,22,24,27)
InChIKeyKPNUUOGRMMAUGK-UHFFFAOYSA-N
XLogP3.09
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-2-chloro-N-(1-ethyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 164529259
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 168841016
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-(2-methoxypropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168840878
2-chloro-4-(difluoromethoxy)-N-(1-ethyltetrazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 170938721
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
CID 168841097
2-chloro-3-(methylsulfanylmethyl)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 177043628
3-acetamido-2-chloro-N-(1-propyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840965
2-chloro-3-[(3,5-dichlorobenzoyl)amino]-4-(difluoromethoxy)-N-(1-methyltetrazol-5-yl)benzamide
CID 168840880
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
CID 170938722
2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide (CID 168841014) is 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide is CCn1nnnc1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)C)c1Cl.
What is the InChIKey of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide?
The InChIKey is KPNUUOGRMMAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O3/c1-4-25-14(22-23-24-25)21-13(27)8-5-6-9(28-15(17,18)19)11(10(8)16)20-12(26)7(2)3/h5-7H,4H2,1-3H3,(H,20,26)(H,21,22,24,27).
What are the key properties of 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide?
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide has a molecular weight of 420.78 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 168841014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).