1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

C27H39F3N4O2 — CID 138615422

IUPAC1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCC1=C(c2nc(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)c(C)o2)C(C(F)(F)F)=CCC1
InChIInChI=1S/C27H39F3N4O2/c1-19-8-6-9-22(27(28,29)30)24(19)26-32-23(20(2)36-26)18-34-16-10-21(11-17-34)25(35)31-12-7-15-33-13-4-3-5-14-33/h9,21H,3-8,10-18H2,1-2H3,(H,31,35)
InChIKeyXEMUTABOYHYAGT-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.24
Rot. Bonds8

About 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 138615422) has the molecular formula C27H39F3N4O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID138615422
Molecular FormulaC27H39F3N4O2
Molecular Weight508.63 g/mol
Exact Mass508.30
IUPAC Name1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCC1=C(c2nc(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)c(C)o2)C(C(F)(F)F)=CCC1
InChIInChI=1S/C27H39F3N4O2/c1-19-8-6-9-22(27(28,29)30)24(19)26-32-23(20(2)36-26)18-34-16-10-21(11-17-34)25(35)31-12-7-15-33-13-4-3-5-14-33/h9,21H,3-8,10-18H2,1-2H3,(H,31,35)
InChIKeyXEMUTABOYHYAGT-UHFFFAOYSA-N
XLogP5.24
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (CID 138615422) is 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is CC1=C(c2nc(CN3CCC(C(=O)NCCCN4CCCCC4)CC3)c(C)o2)C(C(F)(F)F)=CCC1.
What is the InChIKey of 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is XEMUTABOYHYAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N4O2/c1-19-8-6-9-22(27(28,29)30)24(19)26-32-23(20(2)36-26)18-34-16-10-21(11-17-34)25(35)31-12-7-15-33-13-4-3-5-14-33/h9,21H,3-8,10-18H2,1-2H3,(H,31,35).
What are the key properties of 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[2-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 138615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).