N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

C23H27FN6O3 — CID 3178631

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H27FN6O3/c1-5-33-19-12-10-18(11-13-19)29(14-20(31)25-23(2,3)4)21(32)15-30-27-22(26-28-30)16-6-8-17(24)9-7-16/h6-13H,5,14-15H2,1-4H3,(H,25,31)
InChIKeyCLKXCVQOVVHMEM-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.83
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (PubChem CID 3178631) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
PubChem CID3178631
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H27FN6O3/c1-5-33-19-12-10-18(11-13-19)29(14-20(31)25-23(2,3)4)21(32)15-30-27-22(26-28-30)16-6-8-17(24)9-7-16/h6-13H,5,14-15H2,1-4H3,(H,25,31)
InChIKeyCLKXCVQOVVHMEM-UHFFFAOYSA-N
XLogP2.83
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 40629405
N-[2-(tert-butylamino)-2-oxoethyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 3178620
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 7887102
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 1146774
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 656377
ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 40624197
N-ethyl-2-(5-phenyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 167242614
N-[2-(4-tert-butylphenoxy)ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 8598220
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 40581283
2-[5-(4-ethoxyphenyl)tetrazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 3188672
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide
CID 3179176
(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
CID 40631698

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (CID 3178631) is N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The InChIKey is CLKXCVQOVVHMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-5-33-19-12-10-18(11-13-19)29(14-20(31)25-23(2,3)4)21(32)15-30-27-22(26-28-30)16-6-8-17(24)9-7-16/h6-13H,5,14-15H2,1-4H3,(H,25,31).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 3178631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).