tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate

C31H39F6N5O4 — CID 147789207

IUPACtert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)C[C@H](C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39F6N5O4/c1-7-22-13-23(14-25(18(2)3)42(22)28(44)46-29(4,5)6)41(26-38-15-24(16-39-26)40-8-9-45-27(40)43)17-19-10-20(30(32,33)34)12-21(11-19)31(35,36)37/h10-12,15-16,18,22-23,25H,7-9,13-14,17H2,1-6H3/t22-,23+,25-/m1/s1
InChIKeyHJHGVJMATCJGBU-GIFXNVAJSA-N
MW659.67 g/mol
LogP7.68
Rot. Bonds7

About tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate

tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate (PubChem CID 147789207) has the molecular formula C31H39F6N5O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate
PubChem CID147789207
Molecular FormulaC31H39F6N5O4
Molecular Weight659.67 g/mol
Exact Mass659.29
IUPAC Nametert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)C[C@H](C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39F6N5O4/c1-7-22-13-23(14-25(18(2)3)42(22)28(44)46-29(4,5)6)41(26-38-15-24(16-39-26)40-8-9-45-27(40)43)17-19-10-20(30(32,33)34)12-21(11-19)31(35,36)37/h10-12,15-16,18,22-23,25H,7-9,13-14,17H2,1-6H3/t22-,23+,25-/m1/s1
InChIKeyHJHGVJMATCJGBU-GIFXNVAJSA-N
XLogP7.68
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57686685
propan-2-yl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963381
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methoxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57963497
Mutant IDH1-IN-2
CID 71515481
(4S)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 145951646
propan-2-yl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 137647498
(2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-((S)-3-hydroxy-pyrrolidin-1-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42635307
(4S)-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541809
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542189
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 71542285
(4S)-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 71542389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate (CID 147789207) is tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOC3=O)cn2)C[C@H](C(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is HJHGVJMATCJGBU-GIFXNVAJSA-N. The full InChI is InChI=1S/C31H39F6N5O4/c1-7-22-13-23(14-25(18(2)3)42(22)28(44)46-29(4,5)6)41(26-38-15-24(16-39-26)40-8-9-45-27(40)43)17-19-10-20(30(32,33)34)12-21(11-19)31(35,36)37/h10-12,15-16,18,22-23,25H,7-9,13-14,17H2,1-6H3/t22-,23+,25-/m1/s1.
What are the key properties of tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate?
tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 659.67 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-ethyl-6-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 147789207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).