N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide

C22H21F3N2O2S — CID 170599544

IUPACN-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide
SMILESCc1sc2ccc(OCc3ccccc3F)cc2c1C(=O)NC1CCNCC1(F)F
InChIInChI=1S/C22H21F3N2O2S/c1-13-20(21(28)27-19-8-9-26-12-22(19,24)25)16-10-15(6-7-18(16)30-13)29-11-14-4-2-3-5-17(14)23/h2-7,10,19,26H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyHPWJODNIWQGXQX-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.65
Rot. Bonds5

About N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide

N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide (PubChem CID 170599544) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide
PubChem CID170599544
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC NameN-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide
SMILESCc1sc2ccc(OCc3ccccc3F)cc2c1C(=O)NC1CCNCC1(F)F
InChIInChI=1S/C22H21F3N2O2S/c1-13-20(21(28)27-19-8-9-26-12-22(19,24)25)16-10-15(6-7-18(16)30-13)29-11-14-4-2-3-5-17(14)23/h2-7,10,19,26H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyHPWJODNIWQGXQX-UHFFFAOYSA-N
XLogP4.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-fluorophenyl)methoxy]-N-[(3R)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2-methyl-1-benzothiophene-3-carboxamide
CID 175961150
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380775
5-[(2-fluorophenyl)methoxy]-2-methyl-N-[(3S)-pyrrolidin-3-yl]-1-benzofuran-3-carboxamide
CID 163379508
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(6-oxo-1H-pyridin-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380334
5-[(4-chloro-3-pyridinyl)methoxy]-N-(3,3-difluoropiperidin-4-yl)-2-methyl-1-benzofuran-3-carboxamide
CID 163380717
N-(3,3-difluoropiperidin-4-yl)-2-methyl-5-[(4-methyl-1,3-oxazol-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380440
2-methyl-N-(1-methylpiperidin-4-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophene-3-carboxamide
CID 170599558
N-(4,4-difluoropyrrolidin-3-yl)-2-methyl-5-[(2-oxo-1H-pyridin-3-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380842
N-(3,3-difluoropiperidin-4-yl)-6-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380299
5-[(2,3-difluorophenyl)methoxy]-2-methyl-N-[(3S)-pyrrolidin-3-yl]-1-benzofuran-3-carboxamide
CID 163379483
2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-5-phenylmethoxy-1-benzothiophene-3-carboxamide
CID 170599542
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-oxo-1H-pyridin-3-yl)methoxy]-1-benzothiophene-3-carboxamide;ethane
CID 170599527

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide (CID 170599544) is N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide is Cc1sc2ccc(OCc3ccccc3F)cc2c1C(=O)NC1CCNCC1(F)F.
What is the InChIKey of N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide?
The InChIKey is HPWJODNIWQGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-13-20(21(28)27-19-8-9-26-12-22(19,24)25)16-10-15(6-7-18(16)30-13)29-11-14-4-2-3-5-17(14)23/h2-7,10,19,26H,8-9,11-12H2,1H3,(H,27,28).
What are the key properties of N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide?
N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropiperidin-4-yl)-5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 170599544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).