N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C19H14F3N5O4 — CID 31184494

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)OCO2
InChIInChI=1S/C19H14F3N5O4/c1-10(28)13-6-15-16(31-9-30-15)7-14(13)23-17(29)8-27-25-18(24-26-27)11-3-2-4-12(5-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,29)
InChIKeyMKANRQLOSUGOBZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.93
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 31184494) has the molecular formula C19H14F3N5O4 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID31184494
Molecular FormulaC19H14F3N5O4
Molecular Weight433.35 g/mol
Exact Mass433.10
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)OCO2
InChIInChI=1S/C19H14F3N5O4/c1-10(28)13-6-15-16(31-9-30-15)7-14(13)23-17(29)8-27-25-18(24-26-27)11-3-2-4-12(5-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,29)
InChIKeyMKANRQLOSUGOBZ-UHFFFAOYSA-N
XLogP2.93
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 3153092
N-(2,4-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4796992
N-(2,5-dimethylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4798319
methyl 3-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2745013
N-(3-chloro-2-methylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2365775
N-(2-chloro-3-pyridinyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 7844984
N-(4-methoxyphenyl)-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]benzamide
CID 17435793
N-(2-nitrophenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 3420474
N-pentan-3-yl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 4795699
N,N-dimethyl-2-[[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]amino]acetamide
CID 9491089
N,N-dimethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 8868431

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 31184494) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)Cn1nnc(-c3cccc(C(F)(F)F)c3)n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is MKANRQLOSUGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4/c1-10(28)13-6-15-16(31-9-30-15)7-14(13)23-17(29)8-27-25-18(24-26-27)11-3-2-4-12(5-11)19(20,21)22/h2-7H,8-9H2,1H3,(H,23,29).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 433.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 31184494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).