1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide

C30H28F3N3O4 — CID 171681297

IUPAC1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(C4(NC(=O)Cc5c(F)ccc(F)c5F)CCC4)cc3)CC2=O)c1
InChIInChI=1S/C30H28F3N3O4/c1-40-22-5-2-4-21(15-22)36-17-18(14-27(36)38)29(39)34-20-8-6-19(7-9-20)30(12-3-13-30)35-26(37)16-23-24(31)10-11-25(32)28(23)33/h2,4-11,15,18H,3,12-14,16-17H2,1H3,(H,34,39)(H,35,37)
InChIKeyCLSNSUSLVUSZAG-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.84
Rot. Bonds8

About 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide

1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 171681297) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID171681297
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(N2CC(C(=O)Nc3ccc(C4(NC(=O)Cc5c(F)ccc(F)c5F)CCC4)cc3)CC2=O)c1
InChIInChI=1S/C30H28F3N3O4/c1-40-22-5-2-4-21(15-22)36-17-18(14-27(36)38)29(39)34-20-8-6-19(7-9-20)30(12-3-13-30)35-26(37)16-23-24(31)10-11-25(32)28(23)33/h2,4-11,15,18H,3,12-14,16-17H2,1H3,(H,34,39)(H,35,37)
InChIKeyCLSNSUSLVUSZAG-UHFFFAOYSA-N
XLogP4.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424432
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46559169
N-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188154
(3R)-N-[4-[(2R)-butan-2-yl]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9375649
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984
1-(3-methoxyphenyl)-5-oxo-N-[4-(oxolane-2-carbonylamino)phenyl]pyrrolidine-3-carboxamide
CID 42955805
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051485
(3S)-1-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25332767
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
1-(3-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 43053304

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide (CID 171681297) is 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide is COc1cccc(N2CC(C(=O)Nc3ccc(C4(NC(=O)Cc5c(F)ccc(F)c5F)CCC4)cc3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is CLSNSUSLVUSZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-40-22-5-2-4-21(15-22)36-17-18(14-27(36)38)29(39)34-20-8-6-19(7-9-20)30(12-3-13-30)35-26(37)16-23-24(31)10-11-25(32)28(23)33/h2,4-11,15,18H,3,12-14,16-17H2,1H3,(H,34,39)(H,35,37).
What are the key properties of 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide?
1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-oxo-N-[4-[1-[[2-(2,3,6-trifluorophenyl)acetyl]amino]cyclobutyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171681297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).