N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

C28H36N4O2 — CID 42237070

IUPACN-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCCOc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1
InChIInChI=1S/C28H36N4O2/c1-4-34-25-12-10-23(11-13-25)21-32-18-14-24(15-19-32)27(20-22-8-6-5-7-9-22)31(3)28(33)26-16-17-30(2)29-26/h5-13,16-17,24,27H,4,14-15,18-21H2,1-3H3/t27-/m0/s1
InChIKeyUJGJDTIJNUXULV-MHZLTWQESA-N
MW460.62 g/mol
LogP4.41
Rot. Bonds9

About N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 42237070) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID42237070
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCCOc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1
InChIInChI=1S/C28H36N4O2/c1-4-34-25-12-10-23(11-13-25)21-32-18-14-24(15-19-32)27(20-22-8-6-5-7-9-22)31(3)28(33)26-16-17-30(2)29-26/h5-13,16-17,24,27H,4,14-15,18-21H2,1-3H3/t27-/m0/s1
InChIKeyUJGJDTIJNUXULV-MHZLTWQESA-N
XLogP4.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42368849
N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42323979
N-[(1S)-1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 26278045
N-[1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45185640
methyl 2-[4-[(1S)-1-[methyl-(1-methylpyrazole-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carbonyl]benzoate
CID 42319511
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,2,5-trimethyl-N-[1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-phenylethyl]pyrazole-3-carboxamide
CID 45209709
N-methyl-N-[(1S)-2-phenyl-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyridine-2-carboxamide
CID 42318970
N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190022
N-[(1R)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 26274500

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 42237070) is N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is CCOc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is UJGJDTIJNUXULV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N4O2/c1-4-34-25-12-10-23(11-13-25)21-32-18-14-24(15-19-32)27(20-22-8-6-5-7-9-22)31(3)28(33)26-16-17-30(2)29-26/h5-13,16-17,24,27H,4,14-15,18-21H2,1-3H3/t27-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42237070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).