[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H46F3N5O6 — CID 11849041

IUPAC[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESO=C(O[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(N2CCC(O)(CO)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H46F3N5O6/c37-36(38,39)27-6-3-4-25(22-27)23-31(32(46)42-15-9-28(10-16-42)41-20-13-35(49,24-45)14-21-41)50-34(48)43-17-11-29(12-18-43)44-19-8-26-5-1-2-7-30(26)40-33(44)47/h1-7,22,28-29,31,45,49H,8-21,23-24H2,(H,40,47)/t31-/m1/s1
InChIKeyFTDRHFMVIALSDM-WJOKGBTCSA-N
MW701.79 g/mol
LogP4.12
Rot. Bonds7

About [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11849041) has the molecular formula C36H46F3N5O6 and a molecular weight of 701.79 g/mol. Its IUPAC name is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11849041
Molecular FormulaC36H46F3N5O6
Molecular Weight701.79 g/mol
Exact Mass701.34
IUPAC Name[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESO=C(O[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(N2CCC(O)(CO)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H46F3N5O6/c37-36(38,39)27-6-3-4-25(22-27)23-31(32(46)42-15-9-28(10-16-42)41-20-13-35(49,24-45)14-21-41)50-34(48)43-17-11-29(12-18-43)44-19-8-26-5-1-2-7-30(26)40-33(44)47/h1-7,22,28-29,31,45,49H,8-21,23-24H2,(H,40,47)/t31-/m1/s1
InChIKeyFTDRHFMVIALSDM-WJOKGBTCSA-N
XLogP4.12
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.79
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-[4-(3-hydroxy-3-methylpyrrolidin-1-yl)piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 163982538
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258039
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258317
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-3-(7-methyl-3H-benzimidazol-5-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258177
[3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 76582327
(2R)-2-methyl-1-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 158447698
[(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 147742354
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848868
2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 70850368
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-(4-ethyl-4-hydroxypiperidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048849
(2R)-2-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 159429224
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;dihydrobromide
CID 86619556

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11849041) is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(N2CCC(O)(CO)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is FTDRHFMVIALSDM-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H46F3N5O6/c37-36(38,39)27-6-3-4-25(22-27)23-31(32(46)42-15-9-28(10-16-42)41-20-13-35(49,24-45)14-21-41)50-34(48)43-17-11-29(12-18-43)44-19-8-26-5-1-2-7-30(26)40-33(44)47/h1-7,22,28-29,31,45,49H,8-21,23-24H2,(H,40,47)/t31-/m1/s1.
What are the key properties of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 701.79 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11849041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).