tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C31H40F6N6O3 — CID 42602358

IUPACtert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F6N6O3/c1-7-22-14-24(15-23(8-2)43(22)28(45)46-29(3,4)5)42(26-38-16-25(17-39-26)41-10-9-40(6)27(41)44)18-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h11-13,16-17,22-24H,7-10,14-15,18H2,1-6H3/t22-,23+,24?
InChIKeySKCVRPSRCBKLIY-VSGJHWFKSA-N
MW658.69 g/mol
LogP7.35
Rot. Bonds7

About tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602358) has the molecular formula C31H40F6N6O3 and a molecular weight of 658.69 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602358
Molecular FormulaC31H40F6N6O3
Molecular Weight658.69 g/mol
Exact Mass658.31
IUPAC Nametert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40F6N6O3/c1-7-22-14-24(15-23(8-2)43(22)28(45)46-29(3,4)5)42(26-38-16-25(17-39-26)41-10-9-40(6)27(41)44)18-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h11-13,16-17,22-24H,7-10,14-15,18H2,1-6H3/t22-,23+,24?
InChIKeySKCVRPSRCBKLIY-VSGJHWFKSA-N
XLogP7.35
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602358) is tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C)C3=O)cn2)C[C@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is SKCVRPSRCBKLIY-VSGJHWFKSA-N. The full InChI is InChI=1S/C31H40F6N6O3/c1-7-22-14-24(15-23(8-2)43(22)28(45)46-29(3,4)5)42(26-38-16-25(17-39-26)41-10-9-40(6)27(41)44)18-19-11-20(30(32,33)34)13-21(12-19)31(35,36)37/h11-13,16-17,22-24H,7-10,14-15,18H2,1-6H3/t22-,23+,24?.
What are the key properties of tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 658.69 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).