[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C20H20FN5O3 — CID 46627699

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)N(C)Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O3/c1-14-3-7-16(8-4-14)20-22-24-26(23-20)12-19(28)29-13-18(27)25(2)11-15-5-9-17(21)10-6-15/h3-10H,11-13H2,1-2H3
InChIKeyVWHXCNFAOJCNSX-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.99
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 46627699) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID46627699
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCc1ccc(-c2nnn(CC(=O)OCC(=O)N(C)Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H20FN5O3/c1-14-3-7-16(8-4-14)20-22-24-26(23-20)12-19(28)29-13-18(27)25(2)11-15-5-9-17(21)10-6-15/h3-10H,11-13H2,1-2H3
InChIKeyVWHXCNFAOJCNSX-UHFFFAOYSA-N
XLogP1.99
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7713318
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 42016405
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 46627750
N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 86887445
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 25312804
N-[(4-bromophenyl)methyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508173
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
N-[(4-chlorophenyl)methyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634179
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825635
N-(1-aminopropan-2-yl)-N-methyl-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 119584047
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825589
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601398

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 46627699) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is Cc1ccc(-c2nnn(CC(=O)OCC(=O)N(C)Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is VWHXCNFAOJCNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-14-3-7-16(8-4-14)20-22-24-26(23-20)12-19(28)29-13-18(27)25(2)11-15-5-9-17(21)10-6-15/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 397.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 46627699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).