N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide

C22H26FN7O — CID 134789687

IUPACN-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(C)C)c3)CC2)cc1F
InChIInChI=1S/C22H26FN7O/c1-15(2)17-5-4-6-19(13-17)30-21(25-26-27-30)28-9-11-29(12-10-28)22(31)24-18-8-7-16(3)20(23)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,24,31)
InChIKeyNGNVIAYRAHDAIE-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.59
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide

N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide (PubChem CID 134789687) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide
PubChem CID134789687
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(C)C)c3)CC2)cc1F
InChIInChI=1S/C22H26FN7O/c1-15(2)17-5-4-6-19(13-17)30-21(25-26-27-30)28-9-11-29(12-10-28)22(31)24-18-8-7-16(3)20(23)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,24,31)
InChIKeyNGNVIAYRAHDAIE-UHFFFAOYSA-N
XLogP3.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide (CID 134789687) is N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(C)C)c3)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide?
The InChIKey is NGNVIAYRAHDAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-15(2)17-5-4-6-19(13-17)30-21(25-26-27-30)28-9-11-29(12-10-28)22(31)24-18-8-7-16(3)20(23)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,24,31).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide?
N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-[1-(3-propan-2-ylphenyl)tetrazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134789687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).