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

C23H21F6NO2S — CID 19016555

IUPACN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide
SMILESCC(=O)NC(Cc1csc2ccccc12)C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2S/c1-13(31)30-19(10-15-12-33-21-5-3-2-4-18(15)21)20(32)7-6-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-5,8-9,11-12,19-20,32H,6-7,10H2,1H3,(H,30,31)
InChIKeyZOOVIUGASSNXDR-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.98
Rot. Bonds7

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

N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide (PubChem CID 19016555) has the molecular formula C23H21F6NO2S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide
PubChem CID19016555
Molecular FormulaC23H21F6NO2S
Molecular Weight489.48 g/mol
Exact Mass489.12
IUPAC NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide
SMILESCC(=O)NC(Cc1csc2ccccc12)C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2S/c1-13(31)30-19(10-15-12-33-21-5-3-2-4-18(15)21)20(32)7-6-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-5,8-9,11-12,19-20,32H,6-7,10H2,1H3,(H,30,31)
InChIKeyZOOVIUGASSNXDR-UHFFFAOYSA-N
XLogP5.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide (CID 19016555) is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide is CC(=O)NC(Cc1csc2ccccc12)C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide?
The InChIKey is ZOOVIUGASSNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO2S/c1-13(31)30-19(10-15-12-33-21-5-3-2-4-18(15)21)20(32)7-6-14-8-16(22(24,25)26)11-17(9-14)23(27,28)29/h2-5,8-9,11-12,19-20,32H,6-7,10H2,1H3,(H,30,31).
What are the key properties of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide?
N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide has a molecular weight of 489.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypentan-2-yl]acetamide is sourced from PubChem (CID 19016555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).