N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide

C28H33FN2O3S — CID 42429334

IUPACN-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
SMILESCOc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C28H33FN2O3S/c1-30(28(32)22-12-15-35-19-22)26(17-21-6-4-5-7-25(21)29)20-10-13-31(14-11-20)18-23-16-24(33-2)8-9-27(23)34-3/h4-9,12,15-16,19-20,26H,10-11,13-14,17-18H2,1-3H3/t26-/m1/s1
InChIKeyPUEZDFRIGBJFJY-AREMUKBSSA-N
MW496.65 g/mol
LogP5.50
Rot. Bonds9

About N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide

N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide (PubChem CID 42429334) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
PubChem CID42429334
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC NameN-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
SMILESCOc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C28H33FN2O3S/c1-30(28(32)22-12-15-35-19-22)26(17-21-6-4-5-7-25(21)29)20-10-13-31(14-11-20)18-23-16-24(33-2)8-9-27(23)34-3/h4-9,12,15-16,19-20,26H,10-11,13-14,17-18H2,1-3H3/t26-/m1/s1
InChIKeyPUEZDFRIGBJFJY-AREMUKBSSA-N
XLogP5.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45246837
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26278075
N-[(1R)-2-(2-fluorophenyl)-1-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 26342286
N-[1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 45204957
N-[(1S)-2-(2-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42317575
N-[(1R)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211628
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2S)-1-methylsulfanylpropan-2-yl]piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 42211634
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42331233
N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45169122
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42377601
N-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461
N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
CID 45171491

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide (CID 42429334) is N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide is COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1.
What is the InChIKey of N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
The InChIKey is PUEZDFRIGBJFJY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-30(28(32)22-12-15-35-19-22)26(17-21-6-4-5-7-25(21)29)20-10-13-31(14-11-20)18-23-16-24(33-2)8-9-27(23)34-3/h4-9,12,15-16,19-20,26H,10-11,13-14,17-18H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide?
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 42429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).