(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

C22H25F5N4O2S — CID 143535288

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CO)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H25F5N4O2S/c23-21(24)5-7-30(8-6-21)20(33)31-11-9-29(10-12-31)13-17-18(14-32)34-19(28-17)15-1-3-16(4-2-15)22(25,26)27/h1-4,32H,5-14H2
InChIKeyCMGPVQBQHDKONH-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.29
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 143535288) has the molecular formula C22H25F5N4O2S and a molecular weight of 504.53 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
PubChem CID143535288
Molecular FormulaC22H25F5N4O2S
Molecular Weight504.53 g/mol
Exact Mass504.16
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CO)CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H25F5N4O2S/c23-21(24)5-7-30(8-6-21)20(33)31-11-9-29(10-12-31)13-17-18(14-32)34-19(28-17)15-1-3-16(4-2-15)22(25,26)27/h1-4,32H,5-14H2
InChIKeyCMGPVQBQHDKONH-UHFFFAOYSA-N
XLogP4.29
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone (CID 143535288) is (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)sc2CO)CC1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is CMGPVQBQHDKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O2S/c23-21(24)5-7-30(8-6-21)20(33)31-11-9-29(10-12-31)13-17-18(14-32)34-19(28-17)15-1-3-16(4-2-15)22(25,26)27/h1-4,32H,5-14H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 504.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143535288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).