5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide

C21H23ClFN7O2 — CID 55851082

IUPAC5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN7O2/c1-32-20-13-19(30-14-25-26-27-30)18(22)12-17(20)21(31)24-6-7-28-8-10-29(11-9-28)16-4-2-15(23)3-5-16/h2-5,12-14H,6-11H2,1H3,(H,24,31)
InChIKeyWNLJRKPHYKFUTO-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.02
Rot. Bonds7

About 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide

5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide (PubChem CID 55851082) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
PubChem CID55851082
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFN7O2/c1-32-20-13-19(30-14-25-26-27-30)18(22)12-17(20)21(31)24-6-7-28-8-10-29(11-9-28)16-4-2-15(23)3-5-16/h2-5,12-14H,6-11H2,1H3,(H,24,31)
InChIKeyWNLJRKPHYKFUTO-UHFFFAOYSA-N
XLogP2.02
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The IUPAC name of 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide (CID 55851082) is 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)NCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
The InChIKey is WNLJRKPHYKFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-32-20-13-19(30-14-25-26-27-30)18(22)12-17(20)21(31)24-6-7-28-8-10-29(11-9-28)16-4-2-15(23)3-5-16/h2-5,12-14H,6-11H2,1H3,(H,24,31).
What are the key properties of 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide?
5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide has a molecular weight of 459.91 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 55851082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).