4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

C21H28F3N3OS — CID 100642720

IUPAC4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1
InChIInChI=1S/C21H28F3N3OS/c1-3-26(4-2)14-19-25-18(15-29-19)20(28)9-11-27(12-10-20)13-16-7-5-6-8-17(16)21(22,23)24/h5-8,15,28H,3-4,9-14H2,1-2H3
InChIKeyAFYNJVZQSBUHKF-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.49
Rot. Bonds7

About 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 100642720) has the molecular formula C21H28F3N3OS and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID100642720
Molecular FormulaC21H28F3N3OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1
InChIInChI=1S/C21H28F3N3OS/c1-3-26(4-2)14-19-25-18(15-29-19)20(28)9-11-27(12-10-20)13-16-7-5-6-8-17(16)21(22,23)24/h5-8,15,28H,3-4,9-14H2,1-2H3
InChIKeyAFYNJVZQSBUHKF-UHFFFAOYSA-N
XLogP4.49
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 100642720) is 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is CCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1.
What is the InChIKey of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is AFYNJVZQSBUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3OS/c1-3-26(4-2)14-19-25-18(15-29-19)20(28)9-11-27(12-10-20)13-16-7-5-6-8-17(16)21(22,23)24/h5-8,15,28H,3-4,9-14H2,1-2H3.
What are the key properties of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 427.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 100642720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).