(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol

C43H35F7N4O6 — CID 158116979

IUPAC(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(C[N+](=O)[O-])c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(C[N+](=O)[O-])c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H19F3N2O3.C21H16F4N2O3/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27(29)30)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27(29)30)17-8-7-16(22)10-18(17)23/h3-12,28H,13H2,1-2H3;2-11,28H,12H2,1H3/t21-;20-/m10/s1
InChIKeyFRDAKRUQOOMSQG-VZEGLQJZSA-N
MW836.76 g/mol
LogP9.35
Rot. Bonds12

About (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol

(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol (PubChem CID 158116979) has the molecular formula C43H35F7N4O6 and a molecular weight of 836.76 g/mol. Its IUPAC name is (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol
PubChem CID158116979
Molecular FormulaC43H35F7N4O6
Molecular Weight836.76 g/mol
Exact Mass836.24
IUPAC Name(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(C[N+](=O)[O-])c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(C[N+](=O)[O-])c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H19F3N2O3.C21H16F4N2O3/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27(29)30)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27(29)30)17-8-7-16(22)10-18(17)23/h3-12,28H,13H2,1-2H3;2-11,28H,12H2,1H3/t21-;20-/m10/s1
InChIKeyFRDAKRUQOOMSQG-VZEGLQJZSA-N
XLogP9.35
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.76
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol with MolForge

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Related Compounds

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4-(4-Fluorophenyl)-1-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]piperidin-4-ol
CID 19863535
[1-[(4-Nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
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1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891638
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891652
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891655
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(5-phenyl-2-pyridinyl)butan-2-ol
CID 58554527
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71471029
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-((2-methylpyridin-4-yl)methyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 86724894
2-[4-[Ethyl(pyridin-2-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87855254
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 89215706

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol?
The IUPAC name of (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol (CID 158116979) is (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol.
What is the SMILES notation for (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol?
The canonical SMILES for (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol is Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(C[N+](=O)[O-])c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(C[N+](=O)[O-])c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol?
The InChIKey is FRDAKRUQOOMSQG-VZEGLQJZSA-N. The full InChI is InChI=1S/C22H19F3N2O3.C21H16F4N2O3/c1-14-3-6-16(7-4-14)17-8-10-20(26-12-17)22(24,25)21(28,13-27(29)30)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(26-11-15)21(24,25)20(28,12-27(29)30)17-8-7-16(22)10-18(17)23/h3-12,28H,13H2,1-2H3;2-11,28H,12H2,1H3/t21-;20-/m10/s1.
What are the key properties of (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol?
(2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol has a molecular weight of 836.76 g/mol, XLogP of 9.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]-3-nitropropan-2-ol is sourced from PubChem (CID 158116979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).