2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C20H22FN5O3 — CID 654571

IUPAC2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC
InChIInChI=1S/C20H22FN5O3/c1-3-28-17-10-7-15(11-18(17)29-4-2)20-23-25-26(24-20)13-19(27)22-12-14-5-8-16(21)9-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,22,27)
InChIKeyRQPYZMSWRFHPFI-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.59
Rot. Bonds9

About 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 654571) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID654571
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC
InChIInChI=1S/C20H22FN5O3/c1-3-28-17-10-7-15(11-18(17)29-4-2)20-23-25-26(24-20)13-19(27)22-12-14-5-8-16(21)9-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,22,27)
InChIKeyRQPYZMSWRFHPFI-UHFFFAOYSA-N
XLogP2.59
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 53393835
CID 53393835
1-(3-Methylpiperidin-1-yl)-2-[5-(4-propoxyphenyl)tetrazol-2-yl]ethanone
CID 3170934
N-Cyclopentyl-2-(cyclopentyl-{2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-amino)-propionamide
CID 649690
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
CID 650573
Cjd-hdl-113-2
CID 53262912
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 53347943
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]acetamide
CID 53347981
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopropylpropanamide
CID 53347986
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53347995
2-[[2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]-(oxan-4-yl)amino]-N-cyclopentylpropanamide
CID 53377432
2-[cyclohexyl-[2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide
CID 53377445
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-phenyl-tetrazol-2-yl)-acetamide
CID 648011

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 654571) is 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2nnn(CC(=O)NCc3ccc(F)cc3)n2)cc1OCC.
What is the InChIKey of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RQPYZMSWRFHPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-3-28-17-10-7-15(11-18(17)29-4-2)20-23-25-26(24-20)13-19(27)22-12-14-5-8-16(21)9-6-14/h5-11H,3-4,12-13H2,1-2H3,(H,22,27).
What are the key properties of 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-diethoxyphenyl)tetrazol-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).