N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C21H16F6N2O4 — CID 71548656

IUPACN-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)=C(O)C1=O
InChIInChI=1S/C21H16F6N2O4/c1-29-10-16(17(30)19(29)32)18(31)28-9-11-2-4-14(5-3-11)33-15-7-12(20(22,23)24)6-13(8-15)21(25,26)27/h2-8,30H,9-10H2,1H3,(H,28,31)
InChIKeyZAOJJQYLKNYXKJ-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.42
Rot. Bonds5

About N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 71548656) has the molecular formula C21H16F6N2O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID71548656
Molecular FormulaC21H16F6N2O4
Molecular Weight474.36 g/mol
Exact Mass474.10
IUPAC NameN-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)=C(O)C1=O
InChIInChI=1S/C21H16F6N2O4/c1-29-10-16(17(30)19(29)32)18(31)28-9-11-2-4-14(5-3-11)33-15-7-12(20(22,23)24)6-13(8-15)21(25,26)27/h2-8,30H,9-10H2,1H3,(H,28,31)
InChIKeyZAOJJQYLKNYXKJ-UHFFFAOYSA-N
XLogP4.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90330583
4-hydroxy-1-methyl-5-oxo-N-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-2H-pyrrole-3-carboxamide
CID 90336602
N-[[4-(2-chlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90330559
N-[(3-bromophenyl)methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489409
4-hydroxy-1-methyl-5-oxo-N-[3-(4-phenoxyphenoxy)propyl]-2H-pyrrole-3-carboxamide
CID 90330455
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71548055
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 90342641
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123328566
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 52764158

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 71548656) is N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)=C(O)C1=O.
What is the InChIKey of N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is ZAOJJQYLKNYXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O4/c1-29-10-16(17(30)19(29)32)18(31)28-9-11-2-4-14(5-3-11)33-15-7-12(20(22,23)24)6-13(8-15)21(25,26)27/h2-8,30H,9-10H2,1H3,(H,28,31).
What are the key properties of N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 71548656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).