N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

C36H33ClF3N3O5S — CID 58768333

IUPACN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C36H33ClF3N3O5S/c37-25-9-7-22(8-10-25)18-29(41-34(46)32-20-30(44)28-19-26(49-36(38,39)40)11-12-31(28)48-32)35(47)42-16-13-23(14-17-42)27-5-2-1-4-24(27)21-43-15-3-6-33(43)45/h1-2,4-5,7-12,19-20,23,29H,3,6,13-18,21H2,(H,41,46)/t29-/m1/s1
InChIKeyHGDKOLLEEFOYNN-GDLZYMKVSA-N
MW712.19 g/mol
LogP6.93
Rot. Bonds9

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (PubChem CID 58768333) has the molecular formula C36H33ClF3N3O5S and a molecular weight of 712.19 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
PubChem CID58768333
Molecular FormulaC36H33ClF3N3O5S
Molecular Weight712.19 g/mol
Exact Mass711.18
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C36H33ClF3N3O5S/c37-25-9-7-22(8-10-25)18-29(41-34(46)32-20-30(44)28-19-26(49-36(38,39)40)11-12-31(28)48-32)35(47)42-16-13-23(14-17-42)27-5-2-1-4-24(27)21-43-15-3-6-33(43)45/h1-2,4-5,7-12,19-20,23,29H,3,6,13-18,21H2,(H,41,46)/t29-/m1/s1
InChIKeyHGDKOLLEEFOYNN-GDLZYMKVSA-N
XLogP6.93
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.19
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (CID 58768333) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The InChIKey is HGDKOLLEEFOYNN-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H33ClF3N3O5S/c37-25-9-7-22(8-10-25)18-29(41-34(46)32-20-30(44)28-19-26(49-36(38,39)40)11-12-31(28)48-32)35(47)42-16-13-23(14-17-42)27-5-2-1-4-24(27)21-43-15-3-6-33(43)45/h1-2,4-5,7-12,19-20,23,29H,3,6,13-18,21H2,(H,41,46)/t29-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide has a molecular weight of 712.19 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is sourced from PubChem (CID 58768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).