2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide

C21H25FN6O3 — CID 3179329

IUPAC2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide
SMILESCC(C)CCNC(=O)CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN6O3/c1-15(2)9-10-23-19(29)13-27(12-18-4-3-11-31-18)20(30)14-28-25-21(24-26-28)16-5-7-17(22)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,29)
InChIKeyIJFDESMPTNVJMM-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.26
Rot. Bonds10

About 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide

2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide (PubChem CID 3179329) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide
PubChem CID3179329
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide
SMILESCC(C)CCNC(=O)CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN6O3/c1-15(2)9-10-23-19(29)13-27(12-18-4-3-11-31-18)20(30)14-28-25-21(24-26-28)16-5-7-17(22)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,29)
InChIKeyIJFDESMPTNVJMM-UHFFFAOYSA-N
XLogP2.26
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-Ethoxy-phenyl)-tetrazol-2-yl]-N-furan-2-ylmethyl-acetamide
CID 644706
2-[5-(4-butoxyphenyl)-2-tetrazolyl]-N-(2-furanylmethyl)acetamide
CID 644791
2-Fluoro-N-[2-(2-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-2H-tetrazol-5-yl)-phenyl]-benzamide
CID 648374
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N-phenethyl-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 649663
N-tert-Butyl-2-((2-fluoro-phenyl)-{2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-2-furan-2-yl-acetamide
CID 649792
N-tert-Butyl-2-(4-fluoro-phenyl)-2-[{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-(tetrahydro-furan-2-ylmethyl)-amino]-acetamide
CID 651396
N-tert-Butyl-2-((3-fluoro-phenyl)-{2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-2-furan-2-yl-acetamide
CID 653521
N-(Benzylcarbamoyl-methyl)-N-furan-2-ylmethyl-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 653806
2-[5-(4-chlorophenyl)-2H-tetrazol-2-yl]-N-(2-furylmethyl)acetamide
CID 863227
N-[4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
CID 1440069
ethyl 5-({[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}methyl)-2-furoate
CID 1506374
N-(furan-2-ylmethylcarbamoyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 2103853

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide (CID 3179329) is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide is CC(C)CCNC(=O)CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide?
The InChIKey is IJFDESMPTNVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-15(2)9-10-23-19(29)13-27(12-18-4-3-11-31-18)20(30)14-28-25-21(24-26-28)16-5-7-17(22)8-6-16/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,29).
What are the key properties of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide?
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(furan-2-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 3179329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).