2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole

C25H24F6N2OS — CID 54255391

IUPAC2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CN2CCC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)n1
InChIInChI=1S/C25H24F6N2OS/c1-16-15-35-22(32-16)13-33-9-5-8-21(23(33)18-6-3-2-4-7-18)34-14-17-10-19(24(26,27)28)12-20(11-17)25(29,30)31/h2-4,6-7,10-12,15,21,23H,5,8-9,13-14H2,1H3/t21-,23?/m1/s1
InChIKeyQZRDACYFWDLBSZ-FKHAVUOCSA-N
MW514.54 g/mol
LogP7.41
Rot. Bonds6

About 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole

2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 54255391) has the molecular formula C25H24F6N2OS and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID54255391
Molecular FormulaC25H24F6N2OS
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC Name2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CN2CCC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)n1
InChIInChI=1S/C25H24F6N2OS/c1-16-15-35-22(32-16)13-33-9-5-8-21(23(33)18-6-3-2-4-7-18)34-14-17-10-19(24(26,27)28)12-20(11-17)25(29,30)31/h2-4,6-7,10-12,15,21,23H,5,8-9,13-14H2,1H3/t21-,23?/m1/s1
InChIKeyQZRDACYFWDLBSZ-FKHAVUOCSA-N
XLogP7.41
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-(2-methyl-thiazol-4-ylmethyl)-4-phenyl-piperidine
CID 10369653
(3,4-Difluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methanamine
CID 49792491
2-[[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 44211408
1-[2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 44213984
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-isopropenyl-1,3-thiazol-4-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11505288
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-isopropenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 11714107
2-[[(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 54525998
4-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 57282317
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121600
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(2-prop-1-en-2-yl-1,3-thiazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121601
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-6-yl]-4-methyl-1,3-thiazole
CID 87950360
4-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole;dihydrochloride
CID 88410310

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole (CID 54255391) is 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1csc(CN2CCC[C@@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)n1.
What is the InChIKey of 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is QZRDACYFWDLBSZ-FKHAVUOCSA-N. The full InChI is InChI=1S/C25H24F6N2OS/c1-16-15-35-22(32-16)13-33-9-5-8-21(23(33)18-6-3-2-4-7-18)34-14-17-10-19(24(26,27)28)12-20(11-17)25(29,30)31/h2-4,6-7,10-12,15,21,23H,5,8-9,13-14H2,1H3/t21-,23?/m1/s1.
What are the key properties of 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole?
2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 514.54 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 54255391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).