N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide

C27H32N4O2 — CID 92619784

IUPACN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide
SMILESCc1ccc(C2(CNC(=O)c3cccc([C@H]4CCc5nnc(C)n5C4)c3)CCOCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-6-9-24(10-7-19)27(12-14-33-15-13-27)18-28-26(32)22-5-3-4-21(16-22)23-8-11-25-30-29-20(2)31(25)17-23/h3-7,9-10,16,23H,8,11-15,17-18H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyJYEIQJFLBUQYJE-QHCPKHFHSA-N
MW444.58 g/mol
LogP4.10
Rot. Bonds5

About N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide

N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide (PubChem CID 92619784) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide
PubChem CID92619784
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide
SMILESCc1ccc(C2(CNC(=O)c3cccc([C@H]4CCc5nnc(C)n5C4)c3)CCOCC2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-6-9-24(10-7-19)27(12-14-33-15-13-27)18-28-26(32)22-5-3-4-21(16-22)23-8-11-25-30-29-20(2)31(25)17-23/h3-7,9-10,16,23H,8,11-15,17-18H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyJYEIQJFLBUQYJE-QHCPKHFHSA-N
XLogP4.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide
CID 166316151
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 60570658
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018
N-[(4-phenyloxan-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70725146
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014
1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
CID 46971391
3-(2-methoxyphenyl)-5-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-1,2-oxazole-4-carboxamide
CID 46969650
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100587049
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 60573422

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide (CID 92619784) is N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide is Cc1ccc(C2(CNC(=O)c3cccc([C@H]4CCc5nnc(C)n5C4)c3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide?
The InChIKey is JYEIQJFLBUQYJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-6-9-24(10-7-19)27(12-14-33-15-13-27)18-28-26(32)22-5-3-4-21(16-22)23-8-11-25-30-29-20(2)31(25)17-23/h3-7,9-10,16,23H,8,11-15,17-18H2,1-2H3,(H,28,32)/t23-/m0/s1.
What are the key properties of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide?
N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 92619784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).