[(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H49ClF3N7O6 — CID 150859683

About [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 150859683) has the molecular formula C38H49ClF3N7O6 and a molecular weight of 792.30 g/mol. Its IUPAC name is [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 150859683
• Molecular Formula: C38H49ClF3N7O6
• Molecular Weight: 792.30 g/mol
• Exact Mass: 791.34
• IUPAC Name: [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CN1CCC(N2CCN(C[C@@H](OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)c3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C38H49ClF3N7O6/c1-2-54-33(50)24-45-12-8-27(9-13-45)47-19-17-46(18-20-47)23-32(35(51)26-21-29(38(40,41)42)34(43)30(39)22-26)55-37(53)48-14-10-28(11-15-48)49-16-7-25-5-3-4-6-31(25)44-36(49)52/h3-6,21-22,27-28,32H,2,7-20,23-24,43H2,1H3,(H,44,52)/t32-/m1/s1
• InChIKey: KRSZILLRSPUTJI-JGCGQSQUSA-N
• XLogP: 4.83
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.30
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-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 150859683) is [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-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-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CN1CCC(N2CCN(C[C@@H](OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)c3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is KRSZILLRSPUTJI-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H49ClF3N7O6/c1-2-54-33(50)24-45-12-8-27(9-13-45)47-19-17-46(18-20-47)23-32(35(51)26-21-29(38(40,41)42)34(43)30(39)22-26)55-37(53)48-14-10-28(11-15-48)49-16-7-25-5-3-4-6-31(25)44-36(49)52/h3-6,21-22,27-28,32H,2,7-20,23-24,43H2,1H3,(H,44,52)/t32-/m1/s1.

What are the key properties of [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 792.30 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 150859683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).