1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C22H25F3N4O3S — CID 154889329

IUPAC1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4OS.C2HF3O2/c1-15(25)19-14-24(22-21-19)17-9-11-23(12-10-17)13-18-7-8-20(26-18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,14-15,17,25H,9-13H2,1H3;(H,6,7)
InChIKeyDKEJBAMBAHFAFH-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.53
Rot. Bonds5

About 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154889329) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154889329
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4OS.C2HF3O2/c1-15(25)19-14-24(22-21-19)17-9-11-23(12-10-17)13-18-7-8-20(26-18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,14-15,17,25H,9-13H2,1H3;(H,6,7)
InChIKeyDKEJBAMBAHFAFH-UHFFFAOYSA-N
XLogP4.53
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154889329) is 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is DKEJBAMBAHFAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C2HF3O2/c1-15(25)19-14-24(22-21-19)17-9-11-23(12-10-17)13-18-7-8-20(26-18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,14-15,17,25H,9-13H2,1H3;(H,6,7).
What are the key properties of 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 482.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).