(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

C24H25F4N3O2S — CID 71812417

IUPAC(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3F)cs2)cc1
InChIInChI=1S/C24H25F4N3O2S/c25-21-11-16(24(26,27)28)3-6-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
InChIKeyLWGVRMGYJJYXQR-MOPGFXCFSA-N
MW495.54 g/mol
LogP5.07
Rot. Bonds7

About (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 71812417) has the molecular formula C24H25F4N3O2S and a molecular weight of 495.54 g/mol. Its IUPAC name is (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID71812417
Molecular FormulaC24H25F4N3O2S
Molecular Weight495.54 g/mol
Exact Mass495.16
IUPAC Name(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3F)cs2)cc1
InChIInChI=1S/C24H25F4N3O2S/c25-21-11-16(24(26,27)28)3-6-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
InChIKeyLWGVRMGYJJYXQR-MOPGFXCFSA-N
XLogP5.07
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Amgen-23
CID 71627420
(2R,4S)-2-(Hydroxymethyl)-1-(4-((4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)amino)phenethyl)piperidin-4-ol
CID 56929818
N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 44530381
(2R,4S)-1-[2-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812415
(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812416
(2R,4S)-1-[2-[4-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812418
[(2S)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 71813341
[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 71813342
[1-[2-[4-[(4-Naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71813506
[1-[2-[4-[(4-Naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]azepan-2-yl]methanol
CID 71813507
[4-Methyl-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperazin-2-yl]methanol
CID 71813670
[(2R)-1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71813673

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 71812417) is (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3F)cs2)cc1.
What is the InChIKey of (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is LWGVRMGYJJYXQR-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H25F4N3O2S/c25-21-11-16(24(26,27)28)3-6-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1.
What are the key properties of (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol?
(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 495.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 71812417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).