(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol

C21H19F5N4O — CID 118307524

IUPAC(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
SMILESCN(C)c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@H](O)C(F)F)cc2)c1
InChIInChI=1S/C21H19F5N4O/c1-30(2)16-10-14(12-3-5-13(6-4-12)18(31)19(22)23)9-15(11-16)28-20-27-8-7-17(29-20)21(24,25)26/h3-11,18-19,31H,1-2H3,(H,27,28,29)/t18-/m0/s1
InChIKeyJXYKDCXSYMYBIE-SFHVURJKSA-N
MW438.40 g/mol
LogP5.27
Rot. Bonds6

About (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol

(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol (PubChem CID 118307524) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
PubChem CID118307524
Molecular FormulaC21H19F5N4O
Molecular Weight438.40 g/mol
Exact Mass438.15
IUPAC Name(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
SMILESCN(C)c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@H](O)C(F)F)cc2)c1
InChIInChI=1S/C21H19F5N4O/c1-30(2)16-10-14(12-3-5-13(6-4-12)18(31)19(22)23)9-15(11-16)28-20-27-8-7-17(29-20)21(24,25)26/h3-11,18-19,31H,1-2H3,(H,27,28,29)/t18-/m0/s1
InChIKeyJXYKDCXSYMYBIE-SFHVURJKSA-N
XLogP5.27
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol (CID 118307524) is (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol is CN(C)c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@H](O)C(F)F)cc2)c1.
What is the InChIKey of (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
The InChIKey is JXYKDCXSYMYBIE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F5N4O/c1-30(2)16-10-14(12-3-5-13(6-4-12)18(31)19(22)23)9-15(11-16)28-20-27-8-7-17(29-20)21(24,25)26/h3-11,18-19,31H,1-2H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol?
(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol has a molecular weight of 438.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 118307524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).