[(2R)-3-[3-chloro-4-hydroxy-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

C34H41ClF3N5O5 — CID 59814530

IUPAC[(2R)-3-[3-chloro-4-hydroxy-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
SMILESO=C(O[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C34H41ClF3N5O5/c35-27-18-21(17-26(30(27)44)34(36,37)38)19-29(31(45)41-13-7-23(8-14-41)22-5-11-39-12-6-22)48-33(47)42-15-9-25(10-16-42)43-20-24-3-1-2-4-28(24)40-32(43)46/h1-4,17-18,22-23,25,29,39,44H,5-16,19-20H2,(H,40,46)/t29-/m1/s1
InChIKeyWJTQLSTZHCKGHV-GDLZYMKVSA-N
MW692.18 g/mol
LogP5.86
Rot. Bonds6

About [(2R)-3-[3-chloro-4-hydroxy-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-hydroxy-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 59814530) has the molecular formula C34H41ClF3N5O5 and a molecular weight of 692.18 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-hydroxy-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-hydroxy-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 CID59814530
Molecular FormulaC34H41ClF3N5O5
Molecular Weight692.18 g/mol
Exact Mass691.27
IUPAC Name[(2R)-3-[3-chloro-4-hydroxy-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
SMILESO=C(O[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C34H41ClF3N5O5/c35-27-18-21(17-26(30(27)44)34(36,37)38)19-29(31(45)41-13-7-23(8-14-41)22-5-11-39-12-6-22)48-33(47)42-15-9-25(10-16-42)43-20-24-3-1-2-4-28(24)40-32(43)46/h1-4,17-18,22-23,25,29,39,44H,5-16,19-20H2,(H,40,46)/t29-/m1/s1
InChIKeyWJTQLSTZHCKGHV-GDLZYMKVSA-N
XLogP5.86
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.18
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11858409
N-[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11707451
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 10349666
[(2R)-3-(4-chloro-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;molecular hydrogen
CID 158739960
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 59814490
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;dihydrobromide
CID 86619556
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-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 67302280
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate;3-[1-[[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxy-hydroxymethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 157416782
[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11707015
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 69195689
[(2R)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-[7-(trifluoromethyl)-1H-indazol-5-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258436
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-hydroxy-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-hydroxy-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 59814530) is [(2R)-3-[3-chloro-4-hydroxy-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-hydroxy-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-hydroxy-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 O=C(O[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of [(2R)-3-[3-chloro-4-hydroxy-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 WJTQLSTZHCKGHV-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H41ClF3N5O5/c35-27-18-21(17-26(30(27)44)34(36,37)38)19-29(31(45)41-13-7-23(8-14-41)22-5-11-39-12-6-22)48-33(47)42-15-9-25(10-16-42)43-20-24-3-1-2-4-28(24)40-32(43)46/h1-4,17-18,22-23,25,29,39,44H,5-16,19-20H2,(H,40,46)/t29-/m1/s1.
What are the key properties of [(2R)-3-[3-chloro-4-hydroxy-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-hydroxy-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 692.18 g/mol, XLogP of 5.86, 6 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-hydroxy-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 59814530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).