(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide

C29H27F3N4O5 — CID 126275867

IUPAC(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2=O)cc1
InChIInChI=1S/C29H27F3N4O5/c1-2-40-24-12-8-23(9-13-24)36-17-20(14-27(36)38)28(39)35-33-16-19-6-10-25(11-7-19)41-18-26(37)34-22-5-3-4-21(15-22)29(30,31)32/h3-13,15-16,20H,2,14,17-18H2,1H3,(H,34,37)(H,35,39)/b33-16-/t20-/m0/s1
InChIKeyLVFSQYGVLLBNBJ-HHGZQQQNSA-N
MW568.55 g/mol
LogP4.62
Rot. Bonds10

About (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide

(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide (PubChem CID 126275867) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide
PubChem CID126275867
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2=O)cc1
InChIInChI=1S/C29H27F3N4O5/c1-2-40-24-12-8-23(9-13-24)36-17-20(14-27(36)38)28(39)35-33-16-19-6-10-25(11-7-19)41-18-26(37)34-22-5-3-4-21(15-22)29(30,31)32/h3-13,15-16,20H,2,14,17-18H2,1H3,(H,34,37)(H,35,39)/b33-16-/t20-/m0/s1
InChIKeyLVFSQYGVLLBNBJ-HHGZQQQNSA-N
XLogP4.62
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46460905
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 126135011
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
1-(4-ethoxyphenyl)-5-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 18270743
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301
(3S)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1072645
(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126164758

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide (CID 126275867) is (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is LVFSQYGVLLBNBJ-HHGZQQQNSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c1-2-40-24-12-8-23(9-13-24)36-17-20(14-27(36)38)28(39)35-33-16-19-6-10-25(11-7-19)41-18-26(37)34-22-5-3-4-21(15-22)29(30,31)32/h3-13,15-16,20H,2,14,17-18H2,1H3,(H,34,37)(H,35,39)/b33-16-/t20-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide?
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126275867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).