2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide

C22H22FN5O2 — CID 5295433

IUPAC2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIInChI=1S/C22H22FN5O2/c1-4-22(3,5-2)24-20(29)14-28-26-21(25-27-28)16-10-12-18(13-11-16)30-15-17-8-6-7-9-19(17)23/h1,6-13H,5,14-15H2,2-3H3,(H,24,29)
InChIKeyQFTGPRZQHGUPLX-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.98
Rot. Bonds8

About 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide

2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide (PubChem CID 5295433) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
PubChem CID5295433
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIInChI=1S/C22H22FN5O2/c1-4-22(3,5-2)24-20(29)14-28-26-21(25-27-28)16-10-12-18(13-11-16)30-15-17-8-6-7-9-19(17)23/h1,6-13H,5,14-15H2,2-3H3,(H,24,29)
InChIKeyQFTGPRZQHGUPLX-UHFFFAOYSA-N
XLogP2.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-{4-[(2-fluorobenzyl)oxy]phenyl}-2-isopropyl-2H-tetrazole
CID 2223801
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CID 3170934
2-(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)-N-(3-methylpent-1-yn-3-yl)acetamide
CID 5295727
2-[5-(4-Isobutoxy-phenyl)-tetrazol-2-yl]-1-pyrrolidin-1-yl-ethanone
CID 650932
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-N-(4-fluoro-benzyl)-acetamide
CID 654571
N-(tert-butyl)-2-(5-{4-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetamide
CID 1259827
4-[(5-{4-[(2-fluorobenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetyl]morpholine
CID 1296610
2-[5-(4-Ethoxyphenyl)tetrazol-2-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3171709
N-Allyl-2-[5-(4'-methoxy-biphenyl-4-yl)-tetrazol-2-yl]-acetamide
CID 3844389
2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2985193
1-Piperidin-1-yl-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170932
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide
CID 1073158

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide (CID 5295433) is 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide is C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1.
What is the InChIKey of 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The InChIKey is QFTGPRZQHGUPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-4-22(3,5-2)24-20(29)14-28-26-21(25-27-28)16-10-12-18(13-11-16)30-15-17-8-6-7-9-19(17)23/h1,6-13H,5,14-15H2,2-3H3,(H,24,29).
What are the key properties of 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(2-fluorophenyl)methoxy]phenyl]tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 5295433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).