N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide

C22H19F6NO2S — CID 19003164

IUPACN-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide
SMILESCC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C22H19F6NO2S/c1-13(30)29-18(8-15-12-32-20-5-3-2-4-19(15)20)11-31-10-14-6-16(21(23,24)25)9-17(7-14)22(26,27)28/h2-7,9,12,18H,8,10-11H2,1H3,(H,29,30)
InChIKeyHPDIMUBNXJUVTD-UHFFFAOYSA-N
MW475.45 g/mol
LogP6.20
Rot. Bonds7

About N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide

N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide (PubChem CID 19003164) has the molecular formula C22H19F6NO2S and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide
PubChem CID19003164
Molecular FormulaC22H19F6NO2S
Molecular Weight475.45 g/mol
Exact Mass475.10
IUPAC NameN-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide
SMILESCC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C22H19F6NO2S/c1-13(30)29-18(8-15-12-32-20-5-3-2-4-19(15)20)11-31-10-14-6-16(21(23,24)25)9-17(7-14)22(26,27)28/h2-7,9,12,18H,8,10-11H2,1H3,(H,29,30)
InChIKeyHPDIMUBNXJUVTD-UHFFFAOYSA-N
XLogP6.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide (CID 19003164) is N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide is CC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide?
The InChIKey is HPDIMUBNXJUVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO2S/c1-13(30)29-18(8-15-12-32-20-5-3-2-4-19(15)20)11-31-10-14-6-16(21(23,24)25)9-17(7-14)22(26,27)28/h2-7,9,12,18H,8,10-11H2,1H3,(H,29,30).
What are the key properties of N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide?
N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide has a molecular weight of 475.45 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]acetamide is sourced from PubChem (CID 19003164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).