1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one

C26H21ClF4N2O2 — CID 87523134

IUPAC1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
SMILESC[C@@H](NC1=CC(c2cccc(OC(F)(F)C(F)F)c2)N(c2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21ClF4N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(33(24(22)34)20-12-10-19(27)11-13-20)18-8-5-9-21(14-18)35-26(30,31)25(28)29/h2-16,23,25,32H,1H3/t16-,23?/m1/s1
InChIKeyXPTPAWJQQOCMJU-ADRQNKRLSA-N
MW504.91 g/mol
LogP6.90
Rot. Bonds8

About 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one

1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 87523134) has the molecular formula C26H21ClF4N2O2 and a molecular weight of 504.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID87523134
Molecular FormulaC26H21ClF4N2O2
Molecular Weight504.91 g/mol
Exact Mass504.12
IUPAC Name1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
SMILESC[C@@H](NC1=CC(c2cccc(OC(F)(F)C(F)F)c2)N(c2ccc(Cl)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21ClF4N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(33(24(22)34)20-12-10-19(27)11-13-20)18-8-5-9-21(14-18)35-26(30,31)25(28)29/h2-16,23,25,32H,1H3/t16-,23?/m1/s1
InChIKeyXPTPAWJQQOCMJU-ADRQNKRLSA-N
XLogP6.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one (CID 87523134) is 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one is C[C@@H](NC1=CC(c2cccc(OC(F)(F)C(F)F)c2)N(c2ccc(Cl)cc2)C1=O)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is XPTPAWJQQOCMJU-ADRQNKRLSA-N. The full InChI is InChI=1S/C26H21ClF4N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(33(24(22)34)20-12-10-19(27)11-13-20)18-8-5-9-21(14-18)35-26(30,31)25(28)29/h2-16,23,25,32H,1H3/t16-,23?/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one?
1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 504.91 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 87523134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).