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

C27H21F3N4O2 — CID 164533893

IUPACphenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)22-17-31-26(33-25(22)34-23(15-16-36-34)18-7-3-1-4-8-18)32-21-13-11-20(12-14-21)24(35)19-9-5-2-6-10-19/h1-14,17,23H,15-16H2,(H,31,32,33)/t23-/m0/s1
InChIKeyJNBMEEAFQRBFCY-QHCPKHFHSA-N
MW490.49 g/mol
LogP6.35
Rot. Bonds6

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

phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 164533893) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID164533893
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC Namephenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)22-17-31-26(33-25(22)34-23(15-16-36-34)18-7-3-1-4-8-18)32-21-13-11-20(12-14-21)24(35)19-9-5-2-6-10-19/h1-14,17,23H,15-16H2,(H,31,32,33)/t23-/m0/s1
InChIKeyJNBMEEAFQRBFCY-QHCPKHFHSA-N
XLogP6.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164533710
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
1-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-4-ol
CID 175753992
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
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-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 175754151
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 phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 164533893) is phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is O=C(c1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(N3OCC[C@H]3c3ccccc3)n2)cc1.
What is the InChIKey of phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is JNBMEEAFQRBFCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c28-27(29,30)22-17-31-26(33-25(22)34-23(15-16-36-34)18-7-3-1-4-8-18)32-21-13-11-20(12-14-21)24(35)19-9-5-2-6-10-19/h1-14,17,23H,15-16H2,(H,31,32,33)/t23-/m0/s1.
What are the key properties of phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 490.49 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 164533893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).