(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C34H41F6N5O6 — CID 42602580

IUPAC(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-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(N3CCOC3=O)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C34H41F6N5O6/c1-4-24-15-26(16-25(5-2)45(24)32(48)51-28-8-6-21(7-9-28)29(46)49-3)44(30-41-17-27(18-42-30)43-10-11-50-31(43)47)19-20-12-22(33(35,36)37)14-23(13-20)34(38,39)40/h12-14,17-18,21,24-26,28H,4-11,15-16,19H2,1-3H3/t21?,24-,25+,26?,28?
InChIKeySTBCULSMNYYUDR-HAVLRKCUSA-N
MW729.72 g/mol
LogP7.37
Rot. Bonds9

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

(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602580) has the molecular formula C34H41F6N5O6 and a molecular weight of 729.72 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602580
Molecular FormulaC34H41F6N5O6
Molecular Weight729.72 g/mol
Exact Mass729.30
IUPAC Name(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-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(N3CCOC3=O)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C34H41F6N5O6/c1-4-24-15-26(16-25(5-2)45(24)32(48)51-28-8-6-21(7-9-28)29(46)49-3)44(30-41-17-27(18-42-30)43-10-11-50-31(43)47)19-20-12-22(33(35,36)37)14-23(13-20)34(38,39)40/h12-14,17-18,21,24-26,28H,4-11,15-16,19H2,1-3H3/t21?,24-,25+,26?,28?
InChIKeySTBCULSMNYYUDR-HAVLRKCUSA-N
XLogP7.37
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.72
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-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 (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602580) is (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-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(N3CCOC3=O)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is STBCULSMNYYUDR-HAVLRKCUSA-N. The full InChI is InChI=1S/C34H41F6N5O6/c1-4-24-15-26(16-25(5-2)45(24)32(48)51-28-8-6-21(7-9-28)29(46)49-3)44(30-41-17-27(18-42-30)43-10-11-50-31(43)47)19-20-12-22(33(35,36)37)14-23(13-20)34(38,39)40/h12-14,17-18,21,24-26,28H,4-11,15-16,19H2,1-3H3/t21?,24-,25+,26?,28?.
What are the key properties of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 729.72 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).