2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

C18H14ClFN6O2 — CID 39016445

IUPAC2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN6O2/c19-15-4-1-2-5-16(15)26-18(28)25(22-23-26)12-17(27)24(11-3-10-21)14-8-6-13(20)7-9-14/h1-2,4-9H,3,11-12H2
InChIKeyPDVQSELFJXBDIG-UHFFFAOYSA-N
MW400.80 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide

2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (PubChem CID 39016445) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
PubChem CID39016445
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN6O2/c19-15-4-1-2-5-16(15)26-18(28)25(22-23-26)12-17(27)24(11-3-10-21)14-8-6-13(20)7-9-14/h1-2,4-9H,3,11-12H2
InChIKeyPDVQSELFJXBDIG-UHFFFAOYSA-N
XLogP2.17
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
CID 46583611
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24578960
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 18195254
4-(2-chlorophenyl)-5-oxo-N-phenyl-N-propyltetrazole-1-carboxamide
CID 123556058
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 37238121
1-(2-chlorophenyl)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]tetrazol-5-one
CID 24578921
1-(2-chlorophenyl)-4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]tetrazol-5-one
CID 41402611
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2652636
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide (CID 39016445) is 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is N#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is PDVQSELFJXBDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c19-15-4-1-2-5-16(15)26-18(28)25(22-23-26)12-17(27)24(11-3-10-21)14-8-6-13(20)7-9-14/h1-2,4-9H,3,11-12H2.
What are the key properties of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide?
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 400.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 39016445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).