2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide

C29H30ClF2N3O3 — CID 11562925

IUPAC2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
SMILESCc1cc(NCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H30ClF2N3O3/c1-19-13-24(33-9-4-12-35-10-2-3-11-35)6-7-26(19)34-28(36)18-38-27-8-5-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h5-8,13-17,33H,2-4,9-12,18H2,1H3,(H,34,36)
InChIKeyBQCKQFOLQAVCNK-UHFFFAOYSA-N
MW542.03 g/mol
LogP6.07
Rot. Bonds11

About 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide (PubChem CID 11562925) has the molecular formula C29H30ClF2N3O3 and a molecular weight of 542.03 g/mol. Its IUPAC name is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
PubChem CID11562925
Molecular FormulaC29H30ClF2N3O3
Molecular Weight542.03 g/mol
Exact Mass541.19
IUPAC Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
SMILESCc1cc(NCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C29H30ClF2N3O3/c1-19-13-24(33-9-4-12-35-10-2-3-11-35)6-7-26(19)34-28(36)18-38-27-8-5-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h5-8,13-17,33H,2-4,9-12,18H2,1H3,(H,34,36)
InChIKeyBQCKQFOLQAVCNK-UHFFFAOYSA-N
XLogP6.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
CID 142167331
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
CID 58618197
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-(2-acetyl-4-chlorophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 7167750
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 1019246
5-chloro-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94885064

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide (CID 11562925) is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide is Cc1cc(NCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide?
The InChIKey is BQCKQFOLQAVCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N3O3/c1-19-13-24(33-9-4-12-35-10-2-3-11-35)6-7-26(19)34-28(36)18-38-27-8-5-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h5-8,13-17,33H,2-4,9-12,18H2,1H3,(H,34,36).
What are the key properties of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide?
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide has a molecular weight of 542.03 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide is sourced from PubChem (CID 11562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).