(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C27H26FN3O5 — CID 40976967

IUPAC(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1
InChIInChI=1S/C27H26FN3O5/c1-35-23-10-2-18(3-11-23)15-29-27(34)19-14-26(33)31(16-19)22-8-12-24(13-9-22)36-17-25(32)30-21-6-4-20(28)5-7-21/h2-13,19H,14-17H2,1H3,(H,29,34)(H,30,32)/t19-/m0/s1
InChIKeyIBJLCPHFKCXPMM-IBGZPJMESA-N
MW491.52 g/mol
LogP3.52
Rot. Bonds9

About (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40976967) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID40976967
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1
InChIInChI=1S/C27H26FN3O5/c1-35-23-10-2-18(3-11-23)15-29-27(34)19-14-26(33)31(16-19)22-8-12-24(13-9-22)36-17-25(32)30-21-6-4-20(28)5-7-21/h2-13,19H,14-17H2,1H3,(H,29,34)(H,30,32)/t19-/m0/s1
InChIKeyIBJLCPHFKCXPMM-IBGZPJMESA-N
XLogP3.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40976965
(3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126160735
(3S)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976963
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2955372
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976973
N-[(4-methoxyphenyl)methyl]-1-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 23820935
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477511
(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126159725
N-[[4-(butanoylamino)phenyl]methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55781741
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124585167
(3R)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126162227
(3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126141518

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 40976967) is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1.
What is the InChIKey of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IBJLCPHFKCXPMM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-35-23-10-2-18(3-11-23)15-29-27(34)19-14-26(33)31(16-19)22-8-12-24(13-9-22)36-17-25(32)30-21-6-4-20(28)5-7-21/h2-13,19H,14-17H2,1H3,(H,29,34)(H,30,32)/t19-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40976967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).