methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate

C31H31N5O4 — CID 171681259

IUPACmethyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)c4cc(C)ccc4-n4ccnn4)CC3)cc2)cc1
InChIInChI=1S/C31H31N5O4/c1-21-3-12-28(36-18-15-32-34-36)27(19-21)30(38)35-16-13-24(14-17-35)23-8-10-26(11-9-23)33-29(37)20-22-4-6-25(7-5-22)31(39)40-2/h3-12,15,18-19,24H,13-14,16-17,20H2,1-2H3,(H,33,37)
InChIKeyYWUPEBURDHDPLW-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.56
Rot. Bonds7

About methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate

methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate (PubChem CID 171681259) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate
PubChem CID171681259
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namemethyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)c4cc(C)ccc4-n4ccnn4)CC3)cc2)cc1
InChIInChI=1S/C31H31N5O4/c1-21-3-12-28(36-18-15-32-34-36)27(19-21)30(38)35-16-13-24(14-17-35)23-8-10-26(11-9-23)33-29(37)20-22-4-6-25(7-5-22)31(39)40-2/h3-12,15,18-19,24H,13-14,16-17,20H2,1-2H3,(H,33,37)
InChIKeyYWUPEBURDHDPLW-UHFFFAOYSA-N
XLogP4.56
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
N-[4-[1-(3-acetamido-4-methoxybenzoyl)piperidin-4-yl]phenyl]-2-(4-propan-2-ylphenyl)acetamide
CID 171683710
(2,5-dimethylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 136536266
methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683316
methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
CID 171681800
2-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 6468250
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 51327506
N-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 171683445
methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate (CID 171681259) is methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)Nc2ccc(C3CCN(C(=O)c4cc(C)ccc4-n4ccnn4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate?
The InChIKey is YWUPEBURDHDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-21-3-12-28(36-18-15-32-34-36)27(19-21)30(38)35-16-13-24(14-17-35)23-8-10-26(11-9-23)33-29(37)20-22-4-6-25(7-5-22)31(39)40-2/h3-12,15,18-19,24H,13-14,16-17,20H2,1-2H3,(H,33,37).
What are the key properties of methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate?
methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate has a molecular weight of 537.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate is sourced from PubChem (CID 171681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).