(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C26H26N2O3 — CID 9004422

IUPAC(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)CC2=O)cc1
InChIInChI=1S/C26H26N2O3/c1-17-7-11-22(12-8-17)28-16-20(15-25(28)29)26(30)27-21-9-13-23(14-10-21)31-24-6-4-5-18(2)19(24)3/h4-14,20H,15-16H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyRYBIDQVLVPASIS-FQEVSTJZSA-N
MW414.51 g/mol
LogP5.40
Rot. Bonds5

About (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9004422) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9004422
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)CC2=O)cc1
InChIInChI=1S/C26H26N2O3/c1-17-7-11-22(12-8-17)28-16-20(15-25(28)29)26(30)27-21-9-13-23(14-10-21)31-24-6-4-5-18(2)19(24)3/h4-14,20H,15-16H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyRYBIDQVLVPASIS-FQEVSTJZSA-N
XLogP5.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
(3S)-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680417
1-(4-methylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 18209545
(3R)-1-(2,3-dimethylphenyl)-N-[4-(3-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7925003
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
(3S)-1-(4-methoxyphenyl)-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 40666345
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 878925
(3R)-1-(2,6-dimethylphenyl)-N-[4-(3-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 9056452
N-(4-methylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 17201834
(3R)-1-(4-ethylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680412
(3S)-N-(4-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 739797

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9004422) is (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RYBIDQVLVPASIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-7-11-22(12-8-17)28-16-20(15-25(28)29)26(30)27-21-9-13-23(14-10-21)31-24-6-4-5-18(2)19(24)3/h4-14,20H,15-16H2,1-3H3,(H,27,30)/t20-/m0/s1.
What are the key properties of (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2,3-dimethylphenoxy)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9004422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).