ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

C21H23FN6O4 — CID 1431076

IUPACethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23FN6O4/c1-2-31-18(29)14-28-20(23-24-25-28)19(15-5-7-16(22)8-6-15)26-9-11-27(12-10-26)21(30)17-4-3-13-32-17/h3-8,13,19H,2,9-12,14H2,1H3/t19-/m0/s1
InChIKeyPAVATDNGEWXJLW-IBGZPJMESA-N
MW442.45 g/mol
LogP1.52
Rot. Bonds7

About ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (PubChem CID 1431076) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
PubChem CID1431076
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Nameethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H23FN6O4/c1-2-31-18(29)14-28-20(23-24-25-28)19(15-5-7-16(22)8-6-15)26-9-11-27(12-10-26)21(30)17-4-3-13-32-17/h3-8,13,19H,2,9-12,14H2,1H3/t19-/m0/s1
InChIKeyPAVATDNGEWXJLW-IBGZPJMESA-N
XLogP1.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate with MolForge

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Related Compounds

[4-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209833
[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209826
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
furan-2-yl-[4-[(S)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 1449069
furan-2-yl-[4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 3210500
[4-[(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 24792379
[4-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209704
[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209780
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1158947
[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7388621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (CID 1431076) is ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The InChIKey is PAVATDNGEWXJLW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-2-31-18(29)14-28-20(23-24-25-28)19(15-5-7-16(22)8-6-15)26-9-11-27(12-10-26)21(30)17-4-3-13-32-17/h3-8,13,19H,2,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate has a molecular weight of 442.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1431076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).