2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H14ClF3N6O2 — CID 1444179

IUPAC2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H14ClF3N6O2/c1-10(29)23-15-7-6-11(8-13(15)19)17-25-27-28(26-17)9-16(30)24-14-5-3-2-4-12(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,29)(H,24,30)
InChIKeySXAXLCWYCXYTPV-UHFFFAOYSA-N
MW438.80 g/mol
LogP3.61
Rot. Bonds5

About 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1444179) has the molecular formula C18H14ClF3N6O2 and a molecular weight of 438.80 g/mol. Its IUPAC name is 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID1444179
Molecular FormulaC18H14ClF3N6O2
Molecular Weight438.80 g/mol
Exact Mass438.08
IUPAC Name2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C18H14ClF3N6O2/c1-10(29)23-15-7-6-11(8-13(15)19)17-25-27-28(26-17)9-16(30)24-14-5-3-2-4-12(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,29)(H,24,30)
InChIKeySXAXLCWYCXYTPV-UHFFFAOYSA-N
XLogP3.61
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1444179) is 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1ccc(-c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SXAXLCWYCXYTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O2/c1-10(29)23-15-7-6-11(8-13(15)19)17-25-27-28(26-17)9-16(30)24-14-5-3-2-4-12(14)18(20,21)22/h2-8H,9H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 438.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetamido-3-chlorophenyl)tetrazol-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1444179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).