1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one

C22H25F6NO2S — CID 22728201

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H25F6NO2S/c1-20(29,13-30)11-10-15-7-9-19(32-15)18(31)5-3-2-4-14-6-8-16(21(23,24)25)17(12-14)22(26,27)28/h6-9,12,30H,2-5,10-11,13,29H2,1H3
InChIKeyKTCGATWSBVSJSM-UHFFFAOYSA-N
MW481.50 g/mol
LogP6.02
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 22728201) has the molecular formula C22H25F6NO2S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one
PubChem CID22728201
Molecular FormulaC22H25F6NO2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H25F6NO2S/c1-20(29,13-30)11-10-15-7-9-19(32-15)18(31)5-3-2-4-14-6-8-16(21(23,24)25)17(12-14)22(26,27)28/h6-9,12,30H,2-5,10-11,13,29H2,1H3
InChIKeyKTCGATWSBVSJSM-UHFFFAOYSA-N
XLogP6.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one (CID 22728201) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is KTCGATWSBVSJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO2S/c1-20(29,13-30)11-10-15-7-9-19(32-15)18(31)5-3-2-4-14-6-8-16(21(23,24)25)17(12-14)22(26,27)28/h6-9,12,30H,2-5,10-11,13,29H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 481.50 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3,4-bis(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 22728201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).