1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C25H26F2N2O3S — CID 55724738

IUPAC1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCOCc1c(C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)sc2cccc(F)c12
InChIInChI=1S/C25H26F2N2O3S/c1-15-6-7-16(12-20(15)27)13-28-24(30)17-8-10-29(11-9-17)25(31)23-18(14-32-2)22-19(26)4-3-5-21(22)33-23/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,28,30)
InChIKeyVMNDZEXRXPZYSL-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55724738) has the molecular formula C25H26F2N2O3S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID55724738
Molecular FormulaC25H26F2N2O3S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC Name1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCOCc1c(C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)sc2cccc(F)c12
InChIInChI=1S/C25H26F2N2O3S/c1-15-6-7-16(12-20(15)27)13-28-24(30)17-8-10-29(11-9-17)25(31)23-18(14-32-2)22-19(26)4-3-5-21(22)33-23/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,28,30)
InChIKeyVMNDZEXRXPZYSL-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 78867841
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
N-[(3-fluoro-4-methylphenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 78878259
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949894
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395446
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55724738) is 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is COCc1c(C(=O)N2CCC(C(=O)NCc3ccc(C)c(F)c3)CC2)sc2cccc(F)c12.
What is the InChIKey of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is VMNDZEXRXPZYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3S/c1-15-6-7-16(12-20(15)27)13-28-24(30)17-8-10-29(11-9-17)25(31)23-18(14-32-2)22-19(26)4-3-5-21(22)33-23/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,28,30).
What are the key properties of 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55724738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).