N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C34H45F3N6O3 — CID 58989562

About N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 58989562) has the molecular formula C34H45F3N6O3 and a molecular weight of 642.77 g/mol. Its IUPAC name is N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 58989562
• Molecular Formula: C34H45F3N6O3
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.35
• IUPAC Name: N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CCc1ccc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H45F3N6O3/c1-4-24-10-9-23(21-28(24)34(35,36)37)22-30(31(44)41-16-12-26(13-17-41)40(2)3)39-32(45)42-18-14-27(15-19-42)43-20-11-25-7-5-6-8-29(25)38-33(43)46/h5-10,21,26-27,30H,4,11-20,22H2,1-3H3,(H,38,46)(H,39,45)/t30-/m1/s1
• InChIKey: JMZNVERNHTXDHZ-SSEXGKCCSA-N
• XLogP: 5.00
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 58989562) is N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CCc1ccc(C[C@@H](NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is JMZNVERNHTXDHZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45F3N6O3/c1-4-24-10-9-23(21-28(24)34(35,36)37)22-30(31(44)41-16-12-26(13-17-41)40(2)3)39-32(45)42-18-14-27(15-19-42)43-20-11-25-7-5-6-8-29(25)38-33(43)46/h5-10,21,26-27,30H,4,11-20,22H2,1-3H3,(H,38,46)(H,39,45)/t30-/m1/s1.

What are the key properties of N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 642.77 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(dimethylamino)piperidin-1-yl]-3-[4-ethyl-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 58989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).