methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate

C28H32N4O4 — CID 42319511

IUPACmethyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C28H32N4O4/c1-30-16-15-24(29-30)27(34)31(2)25(19-20-9-5-4-6-10-20)21-13-17-32(18-14-21)26(33)22-11-7-8-12-23(22)28(35)36-3/h4-12,15-16,21,25H,13-14,17-19H2,1-3H3/t25-/m0/s1
InChIKeyQLIBERXRTQZCMQ-VWLOTQADSA-N
MW488.59 g/mol
LogP3.44
Rot. Bonds7

About methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate

methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate (PubChem CID 42319511) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
PubChem CID42319511
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C28H32N4O4/c1-30-16-15-24(29-30)27(34)31(2)25(19-20-9-5-4-6-10-20)21-13-17-32(18-14-21)26(33)22-11-7-8-12-23(22)28(35)36-3/h4-12,15-16,21,25H,13-14,17-19H2,1-3H3/t25-/m0/s1
InChIKeyQLIBERXRTQZCMQ-VWLOTQADSA-N
XLogP3.44
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
N,1-dimethyl-N-[(1S)-1-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 26322216
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N,1-dimethyl-N-[(1S)-2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]pyrazole-3-carboxamide
CID 42482388
N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42237070
N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190022
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
N-[(1S)-1-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42482332
N-[1-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45204564
N-[(1R)-1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42368849
N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 26278045

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate (CID 42319511) is methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1.
What is the InChIKey of methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate?
The InChIKey is QLIBERXRTQZCMQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-30-16-15-24(29-30)27(34)31(2)25(19-20-9-5-4-6-10-20)21-13-17-32(18-14-21)26(33)22-11-7-8-12-23(22)28(35)36-3/h4-12,15-16,21,25H,13-14,17-19H2,1-3H3/t25-/m0/s1.
What are the key properties of methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate?
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate has a molecular weight of 488.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 42319511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).