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

C20H13F8N3O — CID 118307626

IUPAC(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@H](c1ccc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)cc1)C(F)F
InChIInChI=1S/C20H13F8N3O/c21-17(22)16(32)11-3-1-10(2-4-11)12-7-13(19(23,24)25)9-14(8-12)30-18-29-6-5-15(31-18)20(26,27)28/h1-9,16-17,32H,(H,29,30,31)/t16-/m1/s1
InChIKeyCYELIIUKZBQJPG-MRXNPFEDSA-N
MW463.33 g/mol
LogP6.22
Rot. Bonds5

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

(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (PubChem CID 118307626) has the molecular formula C20H13F8N3O and a molecular weight of 463.33 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
PubChem CID118307626
Molecular FormulaC20H13F8N3O
Molecular Weight463.33 g/mol
Exact Mass463.09
IUPAC Name(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol
SMILESO[C@H](c1ccc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)cc1)C(F)F
InChIInChI=1S/C20H13F8N3O/c21-17(22)16(32)11-3-1-10(2-4-11)12-7-13(19(23,24)25)9-14(8-12)30-18-29-6-5-15(31-18)20(26,27)28/h1-9,16-17,32H,(H,29,30,31)/t16-/m1/s1
InChIKeyCYELIIUKZBQJPG-MRXNPFEDSA-N
XLogP6.22
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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
(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739949
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-[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
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272
2-[[2-(3-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530274
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530275

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The IUPAC name of (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol (CID 118307626) is (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol.
What is the SMILES notation for (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The canonical SMILES for (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is O[C@H](c1ccc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(C(F)(F)F)c2)cc1)C(F)F.
What is the InChIKey of (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
The InChIKey is CYELIIUKZBQJPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H13F8N3O/c21-17(22)16(32)11-3-1-10(2-4-11)12-7-13(19(23,24)25)9-14(8-12)30-18-29-6-5-15(31-18)20(26,27)28/h1-9,16-17,32H,(H,29,30,31)/t16-/m1/s1.
What are the key properties of (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol?
(1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol has a molecular weight of 463.33 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-[4-[3-(trifluoromethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethanol is sourced from PubChem (CID 118307626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).