2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide

C17H22ClF3N6O4 — CID 168841097

IUPAC2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCCC(COC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2CC)c1Cl
InChIInChI=1S/C17H22ClF3N6O4/c1-4-9(8-30-3)14(28)22-13-11(31-17(19,20)21)7-6-10(12(13)18)15(29)23-16-24-25-26-27(16)5-2/h6-7,9,25-26H,4-5,8H2,1-3H3,(H,22,28)(H,23,24,29)
InChIKeyJPECYROSUONCLT-UHFFFAOYSA-N
MW466.85 g/mol
LogP2.20
Rot. Bonds8

About 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide

2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 168841097) has the molecular formula C17H22ClF3N6O4 and a molecular weight of 466.85 g/mol. Its IUPAC name is 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
PubChem CID168841097
Molecular FormulaC17H22ClF3N6O4
Molecular Weight466.85 g/mol
Exact Mass466.13
IUPAC Name2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCCC(COC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2CC)c1Cl
InChIInChI=1S/C17H22ClF3N6O4/c1-4-9(8-30-3)14(28)22-13-11(31-17(19,20)21)7-6-10(12(13)18)15(29)23-16-24-25-26-27(16)5-2/h6-7,9,25-26H,4-5,8H2,1-3H3,(H,22,28)(H,23,24,29)
InChIKeyJPECYROSUONCLT-UHFFFAOYSA-N
XLogP2.20
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-(2-methoxypropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168840878
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-[(4-fluorophenyl)sulfonylamino]-4-(trifluoromethoxy)benzamide
CID 170938722
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840996
2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840922
2-chloro-N-(1-ethyltetrazol-5-yl)-3-(2-methylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 168841014
N-[2-chloro-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyrazole-3-carboxamide
CID 168840851
2-chloro-4-(difluoromethoxy)-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-propylsulfonylbenzamide
CID 166505022
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
3-amino-2-chloro-N-(1-ethyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 164529259

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide (CID 168841097) is 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide is CCC(COC)C(=O)Nc1c(OC(F)(F)F)ccc(C(=O)NC2=NNNN2CC)c1Cl.
What is the InChIKey of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide?
The InChIKey is JPECYROSUONCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N6O4/c1-4-9(8-30-3)14(28)22-13-11(31-17(19,20)21)7-6-10(12(13)18)15(29)23-16-24-25-26-27(16)5-2/h6-7,9,25-26H,4-5,8H2,1-3H3,(H,22,28)(H,23,24,29).
What are the key properties of 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide?
2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 466.85 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-ethyl-2,3-dihydrotetrazol-5-yl)-3-[2-(methoxymethyl)butanoylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 168841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).