(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

C21H16F8N4O — CID 118307530

IUPAC(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@H](c1ccc(-c2cc(NCC(F)(F)F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F
InChIInChI=1S/C21H16F8N4O/c22-18(23)17(34)12-3-1-11(2-4-12)13-7-14(31-10-20(24,25)26)9-15(8-13)32-19-30-6-5-16(33-19)21(27,28)29/h1-9,17-18,31,34H,10H2,(H,30,32,33)/t17-/m1/s1
InChIKeyTVGSHMBQGWTQFN-QGZVFWFLSA-N
MW492.37 g/mol
LogP6.18
Rot. Bonds7

About (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol

(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (PubChem CID 118307530) has the molecular formula C21H16F8N4O and a molecular weight of 492.37 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
PubChem CID118307530
Molecular FormulaC21H16F8N4O
Molecular Weight492.37 g/mol
Exact Mass492.12
IUPAC Name(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@H](c1ccc(-c2cc(NCC(F)(F)F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F
InChIInChI=1S/C21H16F8N4O/c22-18(23)17(34)12-3-1-11(2-4-12)13-7-14(31-10-20(24,25)26)9-15(8-13)32-19-30-6-5-16(33-19)21(27,28)29/h1-9,17-18,31,34H,10H2,(H,30,32,33)/t17-/m1/s1
InChIKeyTVGSHMBQGWTQFN-QGZVFWFLSA-N
XLogP6.18
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-(6-(4-(Trifluoromethyl)phenyl)-pyrimidin-4-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951910
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-ol
CID 11523411
6-Fluoro-8-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951545
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
(1R)-1-phenyl-2-[[6-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]ethanol
CID 44204626
2-[[2-[3-(2-Morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530119
2-[[2-[3-[4-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530121
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 44530270
2-[[2-(4-Chloroanilino)pyrimidin-4-yl]amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 44530271
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The IUPAC name of (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (CID 118307530) is (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.
What is the SMILES notation for (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The canonical SMILES for (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is O[C@H](c1ccc(-c2cc(NCC(F)(F)F)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1)C(F)F.
What is the InChIKey of (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The InChIKey is TVGSHMBQGWTQFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16F8N4O/c22-18(23)17(34)12-3-1-11(2-4-12)13-7-14(31-10-20(24,25)26)9-15(8-13)32-19-30-6-5-16(33-19)21(27,28)29/h1-9,17-18,31,34H,10H2,(H,30,32,33)/t17-/m1/s1.
What are the key properties of (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
(1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol has a molecular weight of 492.37 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-[4-[3-(2,2,2-trifluoroethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is sourced from PubChem (CID 118307530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).