2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide

C14H16ClF3N6O4 — CID 168840996

IUPAC2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCCOCC(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2C)c1Cl
InChIInChI=1S/C14H16ClF3N6O4/c1-3-27-6-9(25)19-11-8(28-14(16,17)18)5-4-7(10(11)15)12(26)20-13-21-22-23-24(13)2/h4-5,22-23H,3,6H2,1-2H3,(H,19,25)(H,20,21,26)
InChIKeyPVSGGWWXNLBHMN-UHFFFAOYSA-N
MW424.77 g/mol
LogP1.17
Rot. Bonds6

About 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide

2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 168840996) has the molecular formula C14H16ClF3N6O4 and a molecular weight of 424.77 g/mol. Its IUPAC name is 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
PubChem CID168840996
Molecular FormulaC14H16ClF3N6O4
Molecular Weight424.77 g/mol
Exact Mass424.09
IUPAC Name2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCCOCC(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2C)c1Cl
InChIInChI=1S/C14H16ClF3N6O4/c1-3-27-6-9(25)19-11-8(28-14(16,17)18)5-4-7(10(11)15)12(26)20-13-21-22-23-24(13)2/h4-5,22-23H,3,6H2,1-2H3,(H,19,25)(H,20,21,26)
InChIKeyPVSGGWWXNLBHMN-UHFFFAOYSA-N
XLogP1.17
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840922
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
CID 168840851
3-acetamido-2-chloro-N-(1-propyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840965
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-(2-methoxypropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168840878
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
CID 168841097
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
CID 170938722
2-chloro-4-(difluoromethoxy)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-propylsulfonylbenzamide
CID 166505074
N-[2-chloro-6-(difluoromethoxy)-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 168841017
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
2-chloro-4-(2,2-difluoroethoxy)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-methylsulfinylbenzamide
CID 166505037
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168841014

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide (CID 168840996) is 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide is CCOCC(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2C)c1Cl.
What is the InChIKey of 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is PVSGGWWXNLBHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O4/c1-3-27-6-9(25)19-11-8(28-14(16,17)18)5-4-7(10(11)15)12(26)20-13-21-22-23-24(13)2/h4-5,22-23H,3,6H2,1-2H3,(H,19,25)(H,20,21,26).
What are the key properties of 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 424.77 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 168840996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).