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

C26H26F6N2OS — CID 10369653

IUPAC4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1
InChIInChI=1S/C26H26F6N2OS/c1-18-33-23(16-36-18)14-34-9-7-24(8-10-34,20-5-3-2-4-6-20)17-35-15-19-11-21(25(27,28)29)13-22(12-19)26(30,31)32/h2-6,11-13,16H,7-10,14-15,17H2,1H3
InChIKeyQQOIKWGCKJQKAY-UHFFFAOYSA-N
MW528.56 g/mol
LogP7.24
Rot. Bonds7

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

4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 10369653) has the molecular formula C26H26F6N2OS and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID10369653
Molecular FormulaC26H26F6N2OS
Molecular Weight528.56 g/mol
Exact Mass528.17
IUPAC Name4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1
InChIInChI=1S/C26H26F6N2OS/c1-18-33-23(16-36-18)14-34-9-7-24(8-10-34,20-5-3-2-4-6-20)17-35-15-19-11-21(25(27,28)29)13-22(12-19)26(30,31)32/h2-6,11-13,16H,7-10,14-15,17H2,1H3
InChIKeyQQOIKWGCKJQKAY-UHFFFAOYSA-N
XLogP7.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 44211408
2-[[(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 54255391
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
4-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole;dihydrochloride
CID 88410310
4-ethyl-3-[2-[2-fluoro-3-[(2S)-oxolan-2-yl]phenyl]propyl]-2-[2-(1-propan-2-ylpiperidin-4-yl)propan-2-yl]-1,3-thiazol-3-ium
CID 170405316
4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 47023098
(2R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 94007253
(2S)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 94007254
1-[(2-Ethyl-1,3-thiazol-4-YL)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-OL
CID 118792778
2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
CID 121585209
(2R,4S)-2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxan-4-amine
CID 129471595

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 10369653) is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2CCC(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)cs1.
What is the InChIKey of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is QQOIKWGCKJQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N2OS/c1-18-33-23(16-36-18)14-34-9-7-24(8-10-34,20-5-3-2-4-6-20)17-35-15-19-11-21(25(27,28)29)13-22(12-19)26(30,31)32/h2-6,11-13,16H,7-10,14-15,17H2,1H3.
What are the key properties of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 528.56 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 10369653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).