4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C20H19ClFN7O3 — CID 55912371

IUPAC4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H19ClFN7O3/c1-32-18-11-17(29-12-23-25-26-29)16(21)10-15(18)19(30)27-6-8-28(9-7-27)20(31)24-14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,24,31)
InChIKeyQETVQGXSRIVUAQ-UHFFFAOYSA-N
MW459.87 g/mol
LogP2.45
Rot. Bonds4

About 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 55912371) has the molecular formula C20H19ClFN7O3 and a molecular weight of 459.87 g/mol. Its IUPAC name is 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID55912371
Molecular FormulaC20H19ClFN7O3
Molecular Weight459.87 g/mol
Exact Mass459.12
IUPAC Name4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H19ClFN7O3/c1-32-18-11-17(29-12-23-25-26-29)16(21)10-15(18)19(30)27-6-8-28(9-7-27)20(31)24-14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,24,31)
InChIKeyQETVQGXSRIVUAQ-UHFFFAOYSA-N
XLogP2.45
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 55912371) is 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is QETVQGXSRIVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7O3/c1-32-18-11-17(29-12-23-25-26-29)16(21)10-15(18)19(30)27-6-8-28(9-7-27)20(31)24-14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,24,31).
What are the key properties of 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 459.87 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55912371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).