3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one

C31H33ClF6N8O3 — CID 59614398

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C31H33ClF6N8O3/c1-2-21-12-22(17-45(21)26-25(32)15-41-28(42-26)43-5-3-24(47)4-6-43)46(27-39-13-23(14-40-27)44-7-8-49-29(44)48)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,47H,2-8,12,16-17H2,1H3/t21-,22+/m1/s1
InChIKeyDMFZQMNCHOHKGS-YADHBBJMSA-N
MW715.10 g/mol
LogP5.94
Rot. Bonds8

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 59614398) has the molecular formula C31H33ClF6N8O3 and a molecular weight of 715.10 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one
PubChem CID59614398
Molecular FormulaC31H33ClF6N8O3
Molecular Weight715.10 g/mol
Exact Mass714.23
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C31H33ClF6N8O3/c1-2-21-12-22(17-45(21)26-25(32)15-41-28(42-26)43-5-3-24(47)4-6-43)46(27-39-13-23(14-40-27)44-7-8-49-29(44)48)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,47H,2-8,12,16-17H2,1H3/t21-,22+/m1/s1
InChIKeyDMFZQMNCHOHKGS-YADHBBJMSA-N
XLogP5.94
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.10
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one (CID 59614398) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is DMFZQMNCHOHKGS-YADHBBJMSA-N. The full InChI is InChI=1S/C31H33ClF6N8O3/c1-2-21-12-22(17-45(21)26-25(32)15-41-28(42-26)43-5-3-24(47)4-6-43)46(27-39-13-23(14-40-27)44-7-8-49-29(44)48)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,47H,2-8,12,16-17H2,1H3/t21-,22+/m1/s1.
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 715.10 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59614398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).