4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride

C22H23ClF3NO2S — CID 139993877

IUPAC4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCCCCc2csc3cc(C(F)(F)F)ccc23)cc1.Cl
InChIInChI=1S/C22H22F3NO2S.ClH/c1-2-28-18-9-6-15(7-10-18)21(27)26-12-4-3-5-16-14-29-20-13-17(22(23,24)25)8-11-19(16)20;/h6-11,13-14H,2-5,12H2,1H3,(H,26,27);1H
InChIKeyPIOFDULMCRTJNK-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.49
Rot. Bonds8

About 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride

4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride (PubChem CID 139993877) has the molecular formula C22H23ClF3NO2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride
PubChem CID139993877
Molecular FormulaC22H23ClF3NO2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCCCCc2csc3cc(C(F)(F)F)ccc23)cc1.Cl
InChIInChI=1S/C22H22F3NO2S.ClH/c1-2-28-18-9-6-15(7-10-18)21(27)26-12-4-3-5-16-14-29-20-13-17(22(23,24)25)8-11-19(16)20;/h6-11,13-14H,2-5,12H2,1H3,(H,26,27);1H
InChIKeyPIOFDULMCRTJNK-UHFFFAOYSA-N
XLogP6.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
N-decyl-4-ethoxybenzamide
CID 4123784
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
4-ethoxy-N-[3-[3-[(4-ethoxybenzoyl)amino]propyl-methylamino]propyl]benzamide
CID 17296274
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethoxybenzamide
CID 1235281
4-ethoxy-N-(4-hydroxypentyl)benzamide
CID 107299822
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-ethoxybenzamide
CID 108540579
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 112837108
4-ethoxy-N'-[2-[4-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 55786703
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride (CID 139993877) is 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride is CCOc1ccc(C(=O)NCCCCc2csc3cc(C(F)(F)F)ccc23)cc1.Cl.
What is the InChIKey of 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride?
The InChIKey is PIOFDULMCRTJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S.ClH/c1-2-28-18-9-6-15(7-10-18)21(27)26-12-4-3-5-16-14-29-20-13-17(22(23,24)25)8-11-19(16)20;/h6-11,13-14H,2-5,12H2,1H3,(H,26,27);1H.
What are the key properties of 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride?
4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride has a molecular weight of 457.95 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 139993877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).