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

C20H20F6N4O2 — CID 89489721

IUPAC(4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F6N4O2/c1-10(2)15-9-32-18(31)30(15)16-4-5-27-17(29-16)28-11(3)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h4-8,10-11,15H,9H2,1-3H3,(H,27,28,29)/t11-,15+/m0/s1
InChIKeyPCMVYJSKTSEVBE-XHDPSFHLSA-N
MW462.39 g/mol
LogP5.67
Rot. Bonds5

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

(4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489721) has the molecular formula C20H20F6N4O2 and a molecular weight of 462.39 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489721
Molecular FormulaC20H20F6N4O2
Molecular Weight462.39 g/mol
Exact Mass462.15
IUPAC Name(4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F6N4O2/c1-10(2)15-9-32-18(31)30(15)16-4-5-27-17(29-16)28-11(3)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h4-8,10-11,15H,9H2,1-3H3,(H,27,28,29)/t11-,15+/m0/s1
InChIKeyPCMVYJSKTSEVBE-XHDPSFHLSA-N
XLogP5.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489721) is (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PCMVYJSKTSEVBE-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H20F6N4O2/c1-10(2)15-9-32-18(31)30(15)16-4-5-27-17(29-16)28-11(3)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h4-8,10-11,15H,9H2,1-3H3,(H,27,28,29)/t11-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 462.39 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).