N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide

C17H14ClF2N5O3 — CID 1046122

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1
InChIInChI=1S/C17H14ClF2N5O3/c1-27-13-6-2-11(3-7-13)16-22-24-25(23-16)10-15(26)21-12-4-8-14(9-5-12)28-17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyWWSBPQIQEGEHCC-UHFFFAOYSA-N
MW409.78 g/mol
LogP3.16
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 1046122) has the molecular formula C17H14ClF2N5O3 and a molecular weight of 409.78 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID1046122
Molecular FormulaC17H14ClF2N5O3
Molecular Weight409.78 g/mol
Exact Mass409.08
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1
InChIInChI=1S/C17H14ClF2N5O3/c1-27-13-6-2-11(3-7-13)16-22-24-25(23-16)10-15(26)21-12-4-8-14(9-5-12)28-17(18,19)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyWWSBPQIQEGEHCC-UHFFFAOYSA-N
XLogP3.16
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 23941582
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
N-(3,5-dimethoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508187
N-(4-phenoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634205
N-(4-ethoxyphenyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 3184375
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 1146774
4-methoxy-N-[2-[2-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463805
N-[4-[2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1440057
ethyl 4-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]benzoate
CID 1266768
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 7465690

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide (CID 1046122) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide is COc1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is WWSBPQIQEGEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3/c1-27-13-6-2-11(3-7-13)16-22-24-25(23-16)10-15(26)21-12-4-8-14(9-5-12)28-17(18,19)20/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 409.78 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 1046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).