(4-methoxycarbonylcyclohexyl) (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

C35H44F6N6O5 — CID 42602581

IUPAC(4-methoxycarbonylcyclohexyl) (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)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H44F6N6O5/c1-5-25-16-27(17-26(6-2)47(25)33(50)52-29-9-7-22(8-10-29)30(48)51-4)46(31-42-18-28(19-43-31)45-12-11-44(3)32(45)49)20-21-13-23(34(36,37)38)15-24(14-21)35(39,40)41/h13-15,18-19,22,25-27,29H,5-12,16-17,20H2,1-4H3/t22?,25-,26+,27?,29?
InChIKeyBFGYNVZYJFEXTN-CUAYBMGGSA-N
MW742.76 g/mol
LogP7.28
Rot. Bonds9

About (4-methoxycarbonylcyclohexyl) (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

(4-methoxycarbonylcyclohexyl) (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 42602581) has the molecular formula C35H44F6N6O5 and a molecular weight of 742.76 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) (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 Name(4-methoxycarbonylcyclohexyl) (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 CID42602581
Molecular FormulaC35H44F6N6O5
Molecular Weight742.76 g/mol
Exact Mass742.33
IUPAC Name(4-methoxycarbonylcyclohexyl) (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)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H44F6N6O5/c1-5-25-16-27(17-26(6-2)47(25)33(50)52-29-9-7-22(8-10-29)30(48)51-4)46(31-42-18-28(19-43-31)45-12-11-44(3)32(45)49)20-21-13-23(34(36,37)38)15-24(14-21)35(39,40)41/h13-15,18-19,22,25-27,29H,5-12,16-17,20H2,1-4H3/t22?,25-,26+,27?,29?
InChIKeyBFGYNVZYJFEXTN-CUAYBMGGSA-N
XLogP7.28
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.76
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-methoxycarbonylcyclohexyl) (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 (4-methoxycarbonylcyclohexyl) (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 (4-methoxycarbonylcyclohexyl) (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 42602581) is (4-methoxycarbonylcyclohexyl) (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 (4-methoxycarbonylcyclohexyl) (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 (4-methoxycarbonylcyclohexyl) (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)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) (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 BFGYNVZYJFEXTN-CUAYBMGGSA-N. The full InChI is InChI=1S/C35H44F6N6O5/c1-5-25-16-27(17-26(6-2)47(25)33(50)52-29-9-7-22(8-10-29)30(48)51-4)46(31-42-18-28(19-43-31)45-12-11-44(3)32(45)49)20-21-13-23(34(36,37)38)15-24(14-21)35(39,40)41/h13-15,18-19,22,25-27,29H,5-12,16-17,20H2,1-4H3/t22?,25-,26+,27?,29?.
What are the key properties of (4-methoxycarbonylcyclohexyl) (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?
(4-methoxycarbonylcyclohexyl) (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 742.76 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) (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 42602581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).