(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C19H19F5N4O2 — CID 71542188

IUPAC(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)ncc1F
InChIInChI=1S/C19H19F5N4O2/c1-9(2)15-8-30-18(29)28(15)16-14(21)7-25-17(27-16)26-10(3)12-5-4-11(6-13(12)20)19(22,23)24/h4-7,9-10,15H,8H2,1-3H3,(H,25,26,27)/t10-,15+/m0/s1
InChIKeyPNRKBXYVNOMUPL-ZUZCIYMTSA-N
MW430.38 g/mol
LogP4.93
Rot. Bonds5

About (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542188) has the molecular formula C19H19F5N4O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542188
Molecular FormulaC19H19F5N4O2
Molecular Weight430.38 g/mol
Exact Mass430.14
IUPAC Name(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)ncc1F
InChIInChI=1S/C19H19F5N4O2/c1-9(2)15-8-30-18(29)28(15)16-14(21)7-25-17(27-16)26-10(3)12-5-4-11(6-13(12)20)19(22,23)24/h4-7,9-10,15H,8H2,1-3H3,(H,25,26,27)/t10-,15+/m0/s1
InChIKeyPNRKBXYVNOMUPL-ZUZCIYMTSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 89489905
4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 166708338
(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90454335
(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90414746
(4R)-3-[2-[[(1S)-1-[2,5-difluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90415540
3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 129287763
(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90414618
3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479054
N-cyclohexyl-2-fluoro-4-[(1S)-1-[[5-fluoro-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 89479107
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89490063
(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90452104
(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde
CID 174830985

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542188) is (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)ncc1F.
What is the InChIKey of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PNRKBXYVNOMUPL-ZUZCIYMTSA-N. The full InChI is InChI=1S/C19H19F5N4O2/c1-9(2)15-8-30-18(29)28(15)16-14(21)7-25-17(27-16)26-10(3)12-5-4-11(6-13(12)20)19(22,23)24/h4-7,9-10,15H,8H2,1-3H3,(H,25,26,27)/t10-,15+/m0/s1.
What are the key properties of (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 430.38 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).