1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C21H20ClFN6O3 — CID 55772640

IUPAC1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C21H20ClFN6O3/c1-13(30)14-3-4-18(17(23)9-14)27-5-7-28(8-6-27)21(31)15-10-16(22)19(11-20(15)32-2)29-12-24-25-26-29/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPAXWEMZWUBBFPS-UHFFFAOYSA-N
MW458.88 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 55772640) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID55772640
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC Name1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIInChI=1S/C21H20ClFN6O3/c1-13(30)14-3-4-18(17(23)9-14)27-5-7-28(8-6-27)21(31)15-10-16(22)19(11-20(15)32-2)29-12-24-25-26-29/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPAXWEMZWUBBFPS-UHFFFAOYSA-N
XLogP2.63
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 55772640) is 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1.
What is the InChIKey of 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is PAXWEMZWUBBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-13(30)14-3-4-18(17(23)9-14)27-5-7-28(8-6-27)21(31)15-10-16(22)19(11-20(15)32-2)29-12-24-25-26-29/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 458.88 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 55772640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).