N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C21H16ClF7N2O4 — CID 130307810

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H16ClF7N2O4/c22-13-7-11(8-14(23)9-13)10-30-16(32)18(34)5-6-31(17(18)33)15-3-1-12(2-4-15)19(35,20(24,25)26)21(27,28)29/h1-4,7-9,34-35H,5-6,10H2,(H,30,32)
InChIKeyJYHMJUXGXWEFOS-UHFFFAOYSA-N
MW528.81 g/mol
LogP3.58
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 130307810) has the molecular formula C21H16ClF7N2O4 and a molecular weight of 528.81 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID130307810
Molecular FormulaC21H16ClF7N2O4
Molecular Weight528.81 g/mol
Exact Mass528.07
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H16ClF7N2O4/c22-13-7-11(8-14(23)9-13)10-30-16(32)18(34)5-6-31(17(18)33)15-3-1-12(2-4-15)19(35,20(24,25)26)21(27,28)29/h1-4,7-9,34-35H,5-6,10H2,(H,30,32)
InChIKeyJYHMJUXGXWEFOS-UHFFFAOYSA-N
XLogP3.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.81
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 130307810) is N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is JYHMJUXGXWEFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF7N2O4/c22-13-7-11(8-14(23)9-13)10-30-16(32)18(34)5-6-31(17(18)33)15-3-1-12(2-4-15)19(35,20(24,25)26)21(27,28)29/h1-4,7-9,34-35H,5-6,10H2,(H,30,32).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 528.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 130307810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).