1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol

C26H22F3N3O2 — CID 23506029

IUPAC1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)24(33)18-32(17-19-7-4-8-20(15-19)25-30-13-6-14-31-25)21-9-5-12-23(16-21)34-22-10-2-1-3-11-22/h1-16,24,33H,17-18H2
InChIKeyNDUFBAFKYUNQEQ-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.87
Rot. Bonds8

About 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol (PubChem CID 23506029) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol
PubChem CID23506029
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)24(33)18-32(17-19-7-4-8-20(15-19)25-30-13-6-14-31-25)21-9-5-12-23(16-21)34-22-10-2-1-3-11-22/h1-16,24,33H,17-18H2
InChIKeyNDUFBAFKYUNQEQ-UHFFFAOYSA-N
XLogP5.87
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol with MolForge

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Related Compounds

2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
(1R)-2-[[6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204535
2-[[2-(3-Methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530276
2-[[2-(4-Methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530277
2-[[2-(3-Methoxyanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530286
(1R)-1-phenyl-2-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 57918611
4-(4-Fluorophenyl)-2-[4-(3-fluoropropoxy)phenyl]pyrimidine
CID 2767762
3-Fluoropropyl 4-(2-phenyl-4-pyrimidinyl)phenyl ether
CID 3693151
2-[[2-[3-(3-Morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822519
4-(4-(3-Hydroxypropoxy)-3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 49863204
1,1,1-Trifluoro-3-((3-phenoxyphenyl)(3-(3-(trifluoromethyl)pyridin-2-yl)benzyl)amino)propan-2-ol
CID 23506009

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol (CID 23506029) is 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol?
The InChIKey is NDUFBAFKYUNQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)24(33)18-32(17-19-7-4-8-20(15-19)25-30-13-6-14-31-25)21-9-5-12-23(16-21)34-22-10-2-1-3-11-22/h1-16,24,33H,17-18H2.
What are the key properties of 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol has a molecular weight of 465.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyrimidin-2-ylphenyl)methyl]anilino]propan-2-ol is sourced from PubChem (CID 23506029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).