3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide

C27H26ClF2N3O3 — CID 87928352

IUPAC3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide
SMILESCc1ccc(C(CN2CCOCC2)(C(N)=O)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1
InChIInChI=1S/C27H26ClF2N3O3/c1-17-2-4-18(5-3-17)27(26(31)35,16-33-10-12-36-13-11-33)25(34)21-8-7-20(15-22(21)28)32-24-9-6-19(29)14-23(24)30/h2-9,14-15,32H,10-13,16H2,1H3,(H2,31,35)
InChIKeyFDCKIOQLQCNTFM-UHFFFAOYSA-N
MW513.97 g/mol
LogP4.61
Rot. Bonds8

About 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide

3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide (PubChem CID 87928352) has the molecular formula C27H26ClF2N3O3 and a molecular weight of 513.97 g/mol. Its IUPAC name is 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide
PubChem CID87928352
Molecular FormulaC27H26ClF2N3O3
Molecular Weight513.97 g/mol
Exact Mass513.16
IUPAC Name3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide
SMILESCc1ccc(C(CN2CCOCC2)(C(N)=O)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1
InChIInChI=1S/C27H26ClF2N3O3/c1-17-2-4-18(5-3-17)27(26(31)35,16-33-10-12-36-13-11-33)25(34)21-8-7-20(15-22(21)28)32-24-9-6-19(29)14-23(24)30/h2-9,14-15,32H,10-13,16H2,1H3,(H2,31,35)
InChIKeyFDCKIOQLQCNTFM-UHFFFAOYSA-N
XLogP4.61
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.97
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 90959874
4-(2,4-difluoroanilino)-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 109207564
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
2,4-difluoro-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 108731005
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
CID 58677687
2-chloro-4-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26880886
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-(2-hydroxyethyl)cyclohexa-2,5-diene-1-carboxamide
CID 67314035
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
6-(3-chloro-4-methylanilino)-N-(2-morpholin-4-ylethyl)pyridazine-3-carboxamide
CID 109115731

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide?
The IUPAC name of 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide (CID 87928352) is 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide.
What is the SMILES notation for 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide?
The canonical SMILES for 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide is Cc1ccc(C(CN2CCOCC2)(C(N)=O)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1.
What is the InChIKey of 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide?
The InChIKey is FDCKIOQLQCNTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O3/c1-17-2-4-18(5-3-17)27(26(31)35,16-33-10-12-36-13-11-33)25(34)21-8-7-20(15-22(21)28)32-24-9-6-19(29)14-23(24)30/h2-9,14-15,32H,10-13,16H2,1H3,(H2,31,35).
What are the key properties of 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide?
3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide has a molecular weight of 513.97 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 87928352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).