4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

C21H16F6N4O — CID 164533710

IUPAC4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C21H16F6N4O/c22-20(23,24)14-6-8-15(9-7-14)29-19-28-12-16(21(25,26)27)18(30-19)31-17(10-11-32-31)13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,28,29,30)/t17-/m0/s1
InChIKeySOBOSGIMQUHJPB-KRWDZBQOSA-N
MW454.37 g/mol
LogP6.14
Rot. Bonds4

About 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 164533710) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID164533710
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C21H16F6N4O/c22-20(23,24)14-6-8-15(9-7-14)29-19-28-12-16(21(25,26)27)18(30-19)31-17(10-11-32-31)13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,28,29,30)/t17-/m0/s1
InChIKeySOBOSGIMQUHJPB-KRWDZBQOSA-N
XLogP6.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164533893
N-(1-cyclopropylpyrazol-4-yl)-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533700
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175753999
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533689
N-(3-fluoro-4-piperidin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754141
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151
N-[5-(oxan-4-yl)-2-pyridinyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533896
N-(3-methoxy-4-morpholin-4-ylphenyl)-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754123
1-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-4-ol
CID 175753992
N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533768
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164533859

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 164533710) is 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is SOBOSGIMQUHJPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16F6N4O/c22-20(23,24)14-6-8-15(9-7-14)29-19-28-12-16(21(25,26)27)18(30-19)31-17(10-11-32-31)13-4-2-1-3-5-13/h1-9,12,17H,10-11H2,(H,28,29,30)/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 454.37 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 164533710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).