N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide

C20H19F4N7O — CID 134787967

IUPACN-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H19F4N7O/c1-13-5-6-15(12-17(13)21)25-19(32)30-9-7-29(8-10-30)18-26-27-28-31(18)16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,32)
InChIKeyOGBZQZVKHDIRLR-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.48
Rot. Bonds3

About N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide

N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide (PubChem CID 134787967) has the molecular formula C20H19F4N7O and a molecular weight of 449.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide
PubChem CID134787967
Molecular FormulaC20H19F4N7O
Molecular Weight449.41 g/mol
Exact Mass449.16
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H19F4N7O/c1-13-5-6-15(12-17(13)21)25-19(32)30-9-7-29(8-10-30)18-26-27-28-31(18)16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,32)
InChIKeyOGBZQZVKHDIRLR-UHFFFAOYSA-N
XLogP3.48
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.48
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-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide (CID 134787967) is N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nnnn3-c3cccc(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide?
The InChIKey is OGBZQZVKHDIRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7O/c1-13-5-6-15(12-17(13)21)25-19(32)30-9-7-29(8-10-30)18-26-27-28-31(18)16-4-2-3-14(11-16)20(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,32).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide?
N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 3.48, 3 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-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134787967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).