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

C24H26F3N3O2S — CID 71814848

IUPAC(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)18-3-1-2-17(12-18)22-15-33-23(29-22)28-19-6-4-16(5-7-19)8-10-30-11-9-21(32)13-20(30)14-31/h1-7,12,15,20-21,31-32H,8-11,13-14H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyJBIVMEZMEYVJHE-RTWAWAEBSA-N
MW477.55 g/mol
LogP4.93
Rot. Bonds7

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

(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol (PubChem CID 71814848) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol
PubChem CID71814848
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol
SMILESOC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C24H26F3N3O2S/c25-24(26,27)18-3-1-2-17(12-18)22-15-33-23(29-22)28-19-6-4-16(5-7-19)8-10-30-11-9-21(32)13-20(30)14-31/h1-7,12,15,20-21,31-32H,8-11,13-14H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyJBIVMEZMEYVJHE-RTWAWAEBSA-N
XLogP4.93
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 71813976
[1-[2-[4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71813506
[(2R)-1-[2-[4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-2-yl]methanol
CID 71814496
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
N-[4-(cyclohexylmethoxy)-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791312
2-(cyclopropylmethylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 119708085
1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122074673
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanol
CID 71814305
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol?
The IUPAC name of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol (CID 71814848) is (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol.
What is the SMILES notation for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol?
The canonical SMILES for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol is OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol?
The InChIKey is JBIVMEZMEYVJHE-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-3-1-2-17(12-18)22-15-33-23(29-22)28-19-6-4-16(5-7-19)8-10-30-11-9-21(32)13-20(30)14-31/h1-7,12,15,20-21,31-32H,8-11,13-14H2,(H,28,29)/t20-,21+/m1/s1.
What are the key properties of (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol?
(2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol has a molecular weight of 477.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(hydroxymethyl)-1-[2-[4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]piperidin-4-ol is sourced from PubChem (CID 71814848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).