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

C21H17F5N4O2 — CID 73295141

IUPACN-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
InChIInChI=1S/C21H17F5N4O2/c1-11(31)28-15-8-14(12-2-4-13(5-3-12)18(32)19(22)23)9-16(10-15)29-20-27-7-6-17(30-20)21(24,25)26/h2-10,18-19,32H,1H3,(H,28,31)(H,27,29,30)/t18-/m1/s1
InChIKeyJLRNTBXIJRALAG-GOSISDBHSA-N
MW452.38 g/mol
LogP5.16
Rot. Bonds6

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

N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 73295141) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID73295141
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC NameN-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
InChIInChI=1S/C21H17F5N4O2/c1-11(31)28-15-8-14(12-2-4-13(5-3-12)18(32)19(22)23)9-16(10-15)29-20-27-7-6-17(30-20)21(24,25)26/h2-10,18-19,32H,1H3,(H,28,31)(H,27,29,30)/t18-/m1/s1
InChIKeyJLRNTBXIJRALAG-GOSISDBHSA-N
XLogP5.16
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-ol
CID 11523411
2-(dimethylamino)-N-[3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 24823021
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-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 44530120
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
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide (CID 73295141) is N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1.
What is the InChIKey of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is JLRNTBXIJRALAG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-11(31)28-15-8-14(12-2-4-13(5-3-12)18(32)19(22)23)9-16(10-15)29-20-27-7-6-17(30-20)21(24,25)26/h2-10,18-19,32H,1H3,(H,28,31)(H,27,29,30)/t18-/m1/s1.
What are the key properties of N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide?
N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 452.38 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 73295141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).