N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

C26H28FN5O3 — CID 87053786

IUPACN-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1
InChIInChI=1S/C26H28FN5O3/c1-16-3-6-18(7-4-16)23-14-32-22(15-35-23)24(29-30-32)26(34)31-11-9-19(10-12-31)25(33)28-20-8-5-17(2)21(27)13-20/h3-8,13,19,23H,9-12,14-15H2,1-2H3,(H,28,33)
InChIKeyAPAPUVPUEARPFJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.80
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 87053786) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
PubChem CID87053786
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1
InChIInChI=1S/C26H28FN5O3/c1-16-3-6-18(7-4-16)23-14-32-22(15-35-23)24(29-30-32)26(34)31-11-9-19(10-12-31)25(33)28-20-8-5-17(2)21(27)13-20/h3-8,13,19,23H,9-12,14-15H2,1-2H3,(H,28,33)
InChIKeyAPAPUVPUEARPFJ-UHFFFAOYSA-N
XLogP3.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.80
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)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide (CID 87053786) is N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide is Cc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(C)c(F)c5)CC4)c3CO2)cc1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is APAPUVPUEARPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16-3-6-18(7-4-16)23-14-32-22(15-35-23)24(29-30-32)26(34)31-11-9-19(10-12-31)25(33)28-20-8-5-17(2)21(27)13-20/h3-8,13,19,23H,9-12,14-15H2,1-2H3,(H,28,33).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.80, 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)-1-[6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 87053786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).