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

C36H47ClF3N7O4 — CID 11535020

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C36H47ClF3N7O4/c1-43-12-4-13-44(20-19-43)26-8-14-45(15-9-26)33(48)31(23-24-21-28(36(38,39)40)32(41)29(37)22-24)51-35(50)46-16-10-27(11-17-46)47-18-7-25-5-2-3-6-30(25)42-34(47)49/h2-3,5-6,21-22,26-27,31H,4,7-20,23,41H2,1H3,(H,42,49)/t31-/m1/s1
InChIKeyNUPRKEXXPPPVCY-WJOKGBTCSA-N
MW734.26 g/mol
LogP5.17
Rot. Bonds6

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11535020) has the molecular formula C36H47ClF3N7O4 and a molecular weight of 734.26 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11535020
Molecular FormulaC36H47ClF3N7O4
Molecular Weight734.26 g/mol
Exact Mass733.33
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESCN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C36H47ClF3N7O4/c1-43-12-4-13-44(20-19-43)26-8-14-45(15-9-26)33(48)31(23-24-21-28(36(38,39)40)32(41)29(37)22-24)51-35(50)46-16-10-27(11-17-46)47-18-7-25-5-2-3-6-30(25)42-34(47)49/h2-3,5-6,21-22,26-27,31H,4,7-20,23,41H2,1H3,(H,42,49)/t31-/m1/s1
InChIKeyNUPRKEXXPPPVCY-WJOKGBTCSA-N
XLogP5.17
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.26
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-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 11535020) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN1CCCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is NUPRKEXXPPPVCY-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H47ClF3N7O4/c1-43-12-4-13-44(20-19-43)26-8-14-45(15-9-26)33(48)31(23-24-21-28(36(38,39)40)32(41)29(37)22-24)51-35(50)46-16-10-27(11-17-46)47-18-7-25-5-2-3-6-30(25)42-34(47)49/h2-3,5-6,21-22,26-27,31H,4,7-20,23,41H2,1H3,(H,42,49)/t31-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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 734.26 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-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 11535020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).