[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C35H44ClF3N6O4 — CID 11556675

IUPAC[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C35H44ClF3N6O4/c1-40-31-27(35(37,38)39)18-22(19-28(31)36)20-30(32(46)43-14-8-24(9-15-43)23-6-12-41-13-7-23)49-34(48)44-16-10-26(11-17-44)45-21-25-4-2-3-5-29(25)42-33(45)47/h2-5,18-19,23-24,26,30,40-41H,6-17,20-21H2,1H3,(H,42,47)/t30-/m1/s1
InChIKeyIBRWAEMTGQZEDR-SSEXGKCCSA-N
MW705.22 g/mol
LogP6.20
Rot. Bonds7

About [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11556675) has the molecular formula C35H44ClF3N6O4 and a molecular weight of 705.22 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11556675
Molecular FormulaC35H44ClF3N6O4
Molecular Weight705.22 g/mol
Exact Mass704.31
IUPAC Name[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C35H44ClF3N6O4/c1-40-31-27(35(37,38)39)18-22(19-28(31)36)20-30(32(46)43-14-8-24(9-15-43)23-6-12-41-13-7-23)49-34(48)44-16-10-26(11-17-44)45-21-25-4-2-3-5-29(25)42-33(45)47/h2-5,18-19,23-24,26,30,40-41H,6-17,20-21H2,1H3,(H,42,47)/t30-/m1/s1
InChIKeyIBRWAEMTGQZEDR-SSEXGKCCSA-N
XLogP6.20
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.22
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11556675) is [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-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-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is CNc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is IBRWAEMTGQZEDR-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44ClF3N6O4/c1-40-31-27(35(37,38)39)18-22(19-28(31)36)20-30(32(46)43-14-8-24(9-15-43)23-6-12-41-13-7-23)49-34(48)44-16-10-26(11-17-44)45-21-25-4-2-3-5-29(25)42-33(45)47/h2-5,18-19,23-24,26,30,40-41H,6-17,20-21H2,1H3,(H,42,47)/t30-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 705.22 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11556675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).