N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C23H29FN2O3 — CID 100773907

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)8-9-22(21)29-3)25-23(27)18-10-12-26(13-11-18)15-17-4-6-19(24)7-5-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyVVTLSIYCDAHCAY-INIZCTEOSA-N
MW400.49 g/mol
LogP3.93
Rot. Bonds7

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 100773907) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID100773907
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)8-9-22(21)29-3)25-23(27)18-10-12-26(13-11-18)15-17-4-6-19(24)7-5-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,25,27)/t16-/m0/s1
InChIKeyVVTLSIYCDAHCAY-INIZCTEOSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 133161823
1-[(4-fluorophenyl)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 133220208
1-[(4-fluorophenyl)methyl]-N-[1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 46776533
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 51221677
N-[1-(3,4-dimethylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46766661
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
1-[(4-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53286131
N-(2,4-dimethylpentan-3-yl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 42562266
1-[(4-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46776173
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
1-[(4-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
CID 51361839

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 100773907) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is VVTLSIYCDAHCAY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16(21-14-20(28-2)8-9-22(21)29-3)25-23(27)18-10-12-26(13-11-18)15-17-4-6-19(24)7-5-17/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 100773907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).