N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

C21H24FN7O — CID 29340494

IUPACN-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-16-2-8-19(9-3-16)29-20(24-25-26-29)15-27-10-12-28(13-11-27)21(30)23-14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3,(H,23,30)
InChIKeyBIJFCHATRJNROB-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.14
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 29340494) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID29340494
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-16-2-8-19(9-3-16)29-20(24-25-26-29)15-27-10-12-28(13-11-27)21(30)23-14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3,(H,23,30)
InChIKeyBIJFCHATRJNROB-UHFFFAOYSA-N
XLogP2.14
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (CID 29340494) is N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is Cc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is BIJFCHATRJNROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-16-2-8-19(9-3-16)29-20(24-25-26-29)15-27-10-12-28(13-11-27)21(30)23-14-17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3,(H,23,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 29340494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).