(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

C38H52F3N5O4 — CID 159429224

IUPAC(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
SMILESCOC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F3N2O.C16H21N3O3/c1-16(14-17-4-3-5-20(15-17)22(23,24)25)21(28)27-12-8-19(9-13-27)18-6-10-26(2)11-7-18;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h3-5,15-16,18-19H,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t16-;/m1./s1
InChIKeyLQTRFVIODHBELZ-PKLMIRHRSA-N
MW699.86 g/mol
LogP6.77
Rot. Bonds5

About (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

(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 (PubChem CID 159429224) has the molecular formula C38H52F3N5O4 and a molecular weight of 699.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159429224
Molecular FormulaC38H52F3N5O4
Molecular Weight699.86 g/mol
Exact Mass699.40
IUPAC Name(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
SMILESCOC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F3N2O.C16H21N3O3/c1-16(14-17-4-3-5-20(15-17)22(23,24)25)21(28)27-12-8-19(9-13-27)18-6-10-26(2)11-7-18;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h3-5,15-16,18-19H,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t16-;/m1./s1
InChIKeyLQTRFVIODHBELZ-PKLMIRHRSA-N
XLogP6.77
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-3-(3-chloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161186990
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 159778242
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 160628360
[(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
ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161124455
[(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
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161028782
(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161305489
[(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
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)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is LQTRFVIODHBELZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H31F3N2O.C16H21N3O3/c1-16(14-17-4-3-5-20(15-17)22(23,24)25)21(28)27-12-8-19(9-13-27)18-6-10-26(2)11-7-18;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h3-5,15-16,18-19H,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t16-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 699.86 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159429224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).