2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide

C13H12ClF5N6O3 — CID 168840922

IUPAC2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)(F)F)c1Cl
InChIInChI=1S/C13H12ClF5N6O3/c1-12(15,16)10(27)20-8-6(28-13(17,18)19)4-3-5(7(8)14)9(26)21-11-22-23-24-25(11)2/h3-4,23-24H,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyNYWZPASQZFIJAR-UHFFFAOYSA-N
MW430.72 g/mol
LogP1.79
Rot. Bonds4

About 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide

2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 168840922) has the molecular formula C13H12ClF5N6O3 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
PubChem CID168840922
Molecular FormulaC13H12ClF5N6O3
Molecular Weight430.72 g/mol
Exact Mass430.06
IUPAC Name2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)(F)F)c1Cl
InChIInChI=1S/C13H12ClF5N6O3/c1-12(15,16)10(27)20-8-6(28-13(17,18)19)4-3-5(7(8)14)9(26)21-11-22-23-24-25(11)2/h3-4,23-24H,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyNYWZPASQZFIJAR-UHFFFAOYSA-N
XLogP1.79
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-3-[(2-ethoxyacetyl)amino]-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840996
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
N-[2-chloro-6-(difluoromethoxy)-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]phenyl]pyridazine-4-carboxamide
CID 168840906
N-[2-chloro-6-(difluoromethoxy)-3-[(1-methyl-2,3-dihydrotetrazol-5-yl)carbamoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 168841017
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
2-chloro-4-(2,2-difluoroethoxy)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-methylsulfinylbenzamide
CID 166505037
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
2-chloro-4-(difluoromethoxy)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-3-propylsulfonylbenzamide
CID 166505074

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide (CID 168840922) is 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide is CN1NNN=C1NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)C(C)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is NYWZPASQZFIJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF5N6O3/c1-12(15,16)10(27)20-8-6(28-13(17,18)19)4-3-5(7(8)14)9(26)21-11-22-23-24-25(11)2/h3-4,23-24H,1-2H3,(H,20,27)(H,21,22,26).
What are the key properties of 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide?
2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 430.72 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,2-difluoropropanoylamino)-N-(1-methyl-2,3-dihydrotetrazol-5-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 168840922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).