N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

C26H35FN2O3S — CID 42382173

IUPACN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O
InChIInChI=1S/C26H35FN2O3S/c1-28(25(30)13-16-33-3)23(17-20-7-4-5-9-22(20)27)19-11-14-29(15-12-19)18-21-8-6-10-24(32-2)26(21)31/h4-10,19,23,31H,11-18H2,1-3H3/t23-/m0/s1
InChIKeyOAHFEPAOKAFZLZ-QHCPKHFHSA-N
MW474.64 g/mol
LogP4.57
Rot. Bonds10

About N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 42382173) has the molecular formula C26H35FN2O3S and a molecular weight of 474.64 g/mol. Its IUPAC name is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID42382173
Molecular FormulaC26H35FN2O3S
Molecular Weight474.64 g/mol
Exact Mass474.24
IUPAC NameN-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O
InChIInChI=1S/C26H35FN2O3S/c1-28(25(30)13-16-33-3)23(17-20-7-4-5-9-22(20)27)19-11-14-29(15-12-19)18-21-8-6-10-24(32-2)26(21)31/h4-10,19,23,31H,11-18H2,1-3H3/t23-/m0/s1
InChIKeyOAHFEPAOKAFZLZ-QHCPKHFHSA-N
XLogP4.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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-[2-(2-fluorophenyl)-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 45249461
2-methoxy-6-[(4-methylpiperidin-1-yl)methyl]phenol;oxalic acid
CID 163328183
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42377601
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 42429334
2-fluoro-N-(4-fluorophenyl)-N-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 46055071
N-[(1R)-1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 26278075
1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3884860
N-[(1R)-1-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42422450
N-[(1R)-1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 42331233
2-methoxy-6-[(4-propylpiperidin-1-yl)methyl]phenol
CID 82979967
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
CID 42539908

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 42382173) is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)CCSC)CC2)c1O.
What is the InChIKey of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is OAHFEPAOKAFZLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-28(25(30)13-16-33-3)23(17-20-7-4-5-9-22(20)27)19-11-14-29(15-12-19)18-21-8-6-10-24(32-2)26(21)31/h4-10,19,23,31H,11-18H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 474.64 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 42382173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).