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

C37H48ClF3N6O4 — CID 11377629

IUPAC[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H48ClF3N6O4/c38-30-23-26(22-29(33(30)42)37(39,40)41)24-32(34(48)45-17-9-25(10-18-45)8-16-44-14-4-1-5-15-44)51-36(50)46-19-12-28(13-20-46)47-21-11-27-6-2-3-7-31(27)43-35(47)49/h2-3,6-7,22-23,25,28,32H,1,4-5,8-21,24,42H2,(H,43,49)/t32-/m1/s1
InChIKeyUHZYLOFWQWBYOE-JGCGQSQUSA-N
MW733.28 g/mol
LogP6.66
Rot. Bonds8

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11377629) has the molecular formula C37H48ClF3N6O4 and a molecular weight of 733.28 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
PubChem CID11377629
Molecular FormulaC37H48ClF3N6O4
Molecular Weight733.28 g/mol
Exact Mass732.34
IUPAC Name[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C37H48ClF3N6O4/c38-30-23-26(22-29(33(30)42)37(39,40)41)24-32(34(48)45-17-9-25(10-18-45)8-16-44-14-4-1-5-15-44)51-36(50)46-19-12-28(13-20-46)47-21-11-27-6-2-3-7-31(27)43-35(47)49/h2-3,6-7,22-23,25,28,32H,1,4-5,8-21,24,42H2,(H,43,49)/t32-/m1/s1
InChIKeyUHZYLOFWQWBYOE-JGCGQSQUSA-N
XLogP6.66
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11377629) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?
The InChIKey is UHZYLOFWQWBYOE-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48ClF3N6O4/c38-30-23-26(22-29(33(30)42)37(39,40)41)24-32(34(48)45-17-9-25(10-18-45)8-16-44-14-4-1-5-15-44)51-36(50)46-19-12-28(13-20-46)47-21-11-27-6-2-3-7-31(27)43-35(47)49/h2-3,6-7,22-23,25,28,32H,1,4-5,8-21,24,42H2,(H,43,49)/t32-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-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-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 733.28 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11377629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).