[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C34H40F6N6O4 — CID 11549388

IUPAC[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESNc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H40F6N6O4/c35-33(36,37)25-17-21(18-26(29(25)41)34(38,39)40)19-28(30(47)44-13-7-23(8-14-44)43-11-3-4-12-43)50-32(49)45-15-9-24(10-16-45)46-20-22-5-1-2-6-27(22)42-31(46)48/h1-2,5-6,17-18,23-24,28H,3-4,7-16,19-20,41H2,(H,42,48)/t28-/m1/s1
InChIKeyWSUJKGMITZCTGW-MUUNZHRXSA-N
MW710.72 g/mol
LogP5.95
Rot. Bonds6

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11549388) has the molecular formula C34H40F6N6O4 and a molecular weight of 710.72 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11549388
Molecular FormulaC34H40F6N6O4
Molecular Weight710.72 g/mol
Exact Mass710.30
IUPAC Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESNc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H40F6N6O4/c35-33(36,37)25-17-21(18-26(29(25)41)34(38,39)40)19-28(30(47)44-13-7-23(8-14-44)43-11-3-4-12-43)50-32(49)45-15-9-24(10-16-45)46-20-22-5-1-2-6-27(22)42-31(46)48/h1-2,5-6,17-18,23-24,28H,3-4,7-16,19-20,41H2,(H,42,48)/t28-/m1/s1
InChIKeyWSUJKGMITZCTGW-MUUNZHRXSA-N
XLogP5.95
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 55.95
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-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11549388) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-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-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is WSUJKGMITZCTGW-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40F6N6O4/c35-33(36,37)25-17-21(18-26(29(25)41)34(38,39)40)19-28(30(47)44-13-7-23(8-14-44)43-11-3-4-12-43)50-32(49)45-15-9-24(10-16-45)46-20-22-5-1-2-6-27(22)42-31(46)48/h1-2,5-6,17-18,23-24,28H,3-4,7-16,19-20,41H2,(H,42,48)/t28-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 710.72 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11549388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).