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

C23H30F3N3O2S — CID 100626368

IUPAC4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C23H30F3N3O2S/c1-31-15-19-3-2-10-29(19)14-21-27-20(16-32-21)22(30)8-11-28(12-9-22)13-17-4-6-18(7-5-17)23(24,25)26/h4-7,16,19,30H,2-3,8-15H2,1H3/t19-/m1/s1
InChIKeyUIWHTWXJPGTJEF-LJQANCHMSA-N
MW469.57 g/mol
LogP4.26
Rot. Bonds7

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

4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (PubChem CID 100626368) has the molecular formula C23H30F3N3O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
PubChem CID100626368
Molecular FormulaC23H30F3N3O2S
Molecular Weight469.57 g/mol
Exact Mass469.20
IUPAC Name4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILESCOC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C23H30F3N3O2S/c1-31-15-19-3-2-10-29(19)14-21-27-20(16-32-21)22(30)8-11-28(12-9-22)13-17-4-6-18(7-5-17)23(24,25)26/h4-7,16,19,30H,2-3,8-15H2,1H3/t19-/m1/s1
InChIKeyUIWHTWXJPGTJEF-LJQANCHMSA-N
XLogP4.26
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol (CID 100626368) is 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1.
What is the InChIKey of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is UIWHTWXJPGTJEF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30F3N3O2S/c1-31-15-19-3-2-10-29(19)14-21-27-20(16-32-21)22(30)8-11-28(12-9-22)13-17-4-6-18(7-5-17)23(24,25)26/h4-7,16,19,30H,2-3,8-15H2,1H3/t19-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol?
4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 469.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 100626368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).