(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

C38H52F3N5O4 — CID 158447698

About (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

(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 (PubChem CID 158447698) has the molecular formula C38H52F3N5O4 and a molecular weight of 699.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158447698
• Molecular Formula: C38H52F3N5O4
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.40
• IUPAC Name: (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
• SMILES: CC1CCN(C2CCN(C(=O)[C@H](C)Cc3cccc(C(F)(F)F)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C22H31F3N2O.C16H21N3O3/c1-16-6-10-26(11-7-16)20-8-12-27(13-9-20)21(28)17(2)14-18-4-3-5-19(15-18)22(23,24)25;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/h3-5,15-17,20H,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t17-;/m1./s1
• InChIKey: HDOYPXBGDIGHPU-UNTBIKODSA-N
• XLogP: 6.91
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1CCN(C2CCN(C(=O)[C@H](C)Cc3cccc(C(F)(F)F)c3)CC2)CC1.COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of (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?

The InChIKey is HDOYPXBGDIGHPU-UNTBIKODSA-N. The full InChI is InChI=1S/C22H31F3N2O.C16H21N3O3/c1-16-6-10-26(11-7-16)20-8-12-27(13-9-20)21(28)17(2)14-18-4-3-5-19(15-18)22(23,24)25;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/h3-5,15-17,20H,6-14H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t17-;/m1./s1.

What are the key properties of (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?

(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 has a molecular weight of 699.86 g/mol, XLogP of 6.91, 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-(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 is sourced from PubChem (CID 158447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).