N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide

C22H27FN6O3 — CID 3178683

IUPACN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O3/c1-5-18(21(31)24-22(2,3)4)28(13-17-7-6-12-32-17)19(30)14-29-26-20(25-27-29)15-8-10-16(23)11-9-15/h6-12,18H,5,13-14H2,1-4H3,(H,24,31)
InChIKeyVGSPJWBUOVOXLX-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.79
Rot. Bonds8

About N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide

N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide (PubChem CID 3178683) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
PubChem CID3178683
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H27FN6O3/c1-5-18(21(31)24-22(2,3)4)28(13-17-7-6-12-32-17)19(30)14-29-26-20(25-27-29)15-8-10-16(23)11-9-15/h6-12,18H,5,13-14H2,1-4H3,(H,24,31)
InChIKeyVGSPJWBUOVOXLX-UHFFFAOYSA-N
XLogP2.79
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.79
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
Furan-2-carboxylic acid [2-(2-cyclohexylcarbamoylmethyl-2H-tetrazol-5-yl)-phenyl]-amide
CID 649082
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
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
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-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-(3-methylphenyl)acetamide
CID 1153911
N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1153917

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide (CID 3178683) is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide?
The InChIKey is VGSPJWBUOVOXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-5-18(21(31)24-22(2,3)4)28(13-17-7-6-12-32-17)19(30)14-29-26-20(25-27-29)15-8-10-16(23)11-9-15/h6-12,18H,5,13-14H2,1-4H3,(H,24,31).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide?
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide has a molecular weight of 442.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]butanamide is sourced from PubChem (CID 3178683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).