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

C28H33FN2O3S — CID 42331233

IUPACN-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc(OC)c1
InChIInChI=1S/C28H33FN2O3S/c1-30(28(32)27-9-6-14-35-27)26(17-22-7-4-5-8-25(22)29)21-10-12-31(13-11-21)19-20-15-23(33-2)18-24(16-20)34-3/h4-9,14-16,18,21,26H,10-13,17,19H2,1-3H3/t26-/m1/s1
InChIKeyVRBOUOKMUPTDTB-AREMUKBSSA-N
MW496.65 g/mol
LogP5.50
Rot. Bonds9

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

N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide (PubChem CID 42331233) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
PubChem CID42331233
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC NameN-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc(OC)c1
InChIInChI=1S/C28H33FN2O3S/c1-30(28(32)27-9-6-14-35-27)26(17-22-7-4-5-8-25(22)29)21-10-12-31(13-11-21)19-20-15-23(33-2)18-24(16-20)34-3/h4-9,14-16,18,21,26H,10-13,17,19H2,1-3H3/t26-/m1/s1
InChIKeyVRBOUOKMUPTDTB-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide (CID 42331233) is N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide is COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc(OC)c1.
What is the InChIKey of N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is VRBOUOKMUPTDTB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-30(28(32)27-9-6-14-35-27)26(17-22-7-4-5-8-25(22)29)21-10-12-31(13-11-21)19-20-15-23(33-2)18-24(16-20)34-3/h4-9,14-16,18,21,26H,10-13,17,19H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide?
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-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-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 42331233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).