[(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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C36H46ClF3N6O4 — CID 11549417

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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C36H46ClF3N6O4/c37-29-21-25(20-28(32(29)41)36(38,39)40)22-31(33(47)44-16-9-24(10-17-44)8-15-43-13-4-1-5-14-43)50-35(49)45-18-11-27(12-19-45)46-23-26-6-2-3-7-30(26)42-34(46)48/h2-3,6-7,20-21,24,27,31H,1,4-5,8-19,22-23,41H2,(H,42,48)/t31-/m1/s1
InChIKeyUZRMQLTZMDIJMK-WJOKGBTCSA-N
MW719.25 g/mol
LogP6.62
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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11549417) has the molecular formula C36H46ClF3N6O4 and a molecular weight of 719.25 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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11549417
Molecular FormulaC36H46ClF3N6O4
Molecular Weight719.25 g/mol
Exact Mass718.32
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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C36H46ClF3N6O4/c37-29-21-25(20-28(32(29)41)36(38,39)40)22-31(33(47)44-16-9-24(10-17-44)8-15-43-13-4-1-5-14-43)50-35(49)45-18-11-27(12-19-45)46-23-26-6-2-3-7-30(26)42-34(46)48/h2-3,6-7,20-21,24,27,31H,1,4-5,8-19,22-23,41H2,(H,42,48)/t31-/m1/s1
InChIKeyUZRMQLTZMDIJMK-WJOKGBTCSA-N
XLogP6.62
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.25
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11549417) 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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is UZRMQLTZMDIJMK-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H46ClF3N6O4/c37-29-21-25(20-28(32(29)41)36(38,39)40)22-31(33(47)44-16-9-24(10-17-44)8-15-43-13-4-1-5-14-43)50-35(49)45-18-11-27(12-19-45)46-23-26-6-2-3-7-30(26)42-34(46)48/h2-3,6-7,20-21,24,27,31H,1,4-5,8-19,22-23,41H2,(H,42,48)/t31-/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-1,4-dihydroquinazolin-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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 719.25 g/mol, XLogP of 6.62, 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-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11549417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).