3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H31F2N5O2 — CID 89479611

IUPAC3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCCC(F)(F)C3)cc2)n1
InChIInChI=1S/C24H31F2N5O2/c1-16(2)20-14-33-23(32)31(20)21-9-11-27-22(29-21)28-17(3)19-7-5-18(6-8-19)13-30-12-4-10-24(25,26)15-30/h5-9,11,16-17,20H,4,10,12-15H2,1-3H3,(H,27,28,29)/t17-,20?/m0/s1
InChIKeyCNLXSIGCRODFOP-DIMJTDRSSA-N
MW459.54 g/mol
LogP4.86
Rot. Bonds7

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

3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479611) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479611
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCCC(F)(F)C3)cc2)n1
InChIInChI=1S/C24H31F2N5O2/c1-16(2)20-14-33-23(32)31(20)21-9-11-27-22(29-21)28-17(3)19-7-5-18(6-8-19)13-30-12-4-10-24(25,26)15-30/h5-9,11,16-17,20H,4,10,12-15H2,1-3H3,(H,27,28,29)/t17-,20?/m0/s1
InChIKeyCNLXSIGCRODFOP-DIMJTDRSSA-N
XLogP4.86
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479611) is 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCCC(F)(F)C3)cc2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CNLXSIGCRODFOP-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-16(2)20-14-33-23(32)31(20)21-9-11-27-22(29-21)28-17(3)19-7-5-18(6-8-19)13-30-12-4-10-24(25,26)15-30/h5-9,11,16-17,20H,4,10,12-15H2,1-3H3,(H,27,28,29)/t17-,20?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 459.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).