2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H24F3N3O2S — CID 41492588

IUPAC2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(c1)S[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2
InChIInChI=1S/C23H24F3N3O2S/c1-15-6-7-16-13-20(32-19(16)12-15)22(31)29-10-8-28(9-11-29)14-21(30)27-18-5-3-2-4-17(18)23(24,25)26/h2-7,12,20H,8-11,13-14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyAFXDTCGEXSFJLC-FQEVSTJZSA-N
MW463.53 g/mol
LogP3.81
Rot. Bonds4

About 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 41492588) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID41492588
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(c1)S[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2
InChIInChI=1S/C23H24F3N3O2S/c1-15-6-7-16-13-20(32-19(16)12-15)22(31)29-10-8-28(9-11-29)14-21(30)27-18-5-3-2-4-17(18)23(24,25)26/h2-7,12,20H,8-11,13-14H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyAFXDTCGEXSFJLC-FQEVSTJZSA-N
XLogP3.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 41492588) is 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc2c(c1)S[C@H](C(=O)N1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2.
What is the InChIKey of 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AFXDTCGEXSFJLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-15-6-7-16-13-20(32-19(16)12-15)22(31)29-10-8-28(9-11-29)14-21(30)27-18-5-3-2-4-17(18)23(24,25)26/h2-7,12,20H,8-11,13-14H2,1H3,(H,27,30)/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 41492588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).