2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride

C21H18ClF6NOS — CID 22411747

IUPAC2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride
SMILESCl.NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NOS.ClH/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19;/h1-4,7-8,10-11,17H,5-6,9,28H2;1H
InChIKeyUBSALAZGMKODLS-UHFFFAOYSA-N
MW481.89 g/mol
LogP6.43
Rot. Bonds6

About 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride

2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride (PubChem CID 22411747) has the molecular formula C21H18ClF6NOS and a molecular weight of 481.89 g/mol. Its IUPAC name is 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride
PubChem CID22411747
Molecular FormulaC21H18ClF6NOS
Molecular Weight481.89 g/mol
Exact Mass481.07
IUPAC Name2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride
SMILESCl.NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NOS.ClH/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19;/h1-4,7-8,10-11,17H,5-6,9,28H2;1H
InChIKeyUBSALAZGMKODLS-UHFFFAOYSA-N
XLogP6.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.89
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride?
The IUPAC name of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride (CID 22411747) is 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride?
The canonical SMILES for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride is Cl.NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride?
The InChIKey is UBSALAZGMKODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NOS.ClH/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19;/h1-4,7-8,10-11,17H,5-6,9,28H2;1H.
What are the key properties of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride?
2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride has a molecular weight of 481.89 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one;hydrochloride is sourced from PubChem (CID 22411747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).