N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

C30H28BrClF3NO4 — CID 58483352

IUPACN-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESCC(C)(C)C(=O)CCc1ccc(F)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1Cl
InChIInChI=1S/C30H28BrClF3NO4/c1-30(2,3)25(38)13-6-18-5-11-22(33)27(28(18)32)23(37)15-17-4-12-24(40-16-26(34)35)21(14-17)29(39)36-20-9-7-19(31)8-10-20/h4-5,7-12,14,26H,6,13,15-16H2,1-3H3,(H,36,39)
InChIKeyYMSBEVBOTZAIGO-UHFFFAOYSA-N
MW638.91 g/mol
LogP8.11
Rot. Bonds11

About N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide

N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (PubChem CID 58483352) has the molecular formula C30H28BrClF3NO4 and a molecular weight of 638.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
PubChem CID58483352
Molecular FormulaC30H28BrClF3NO4
Molecular Weight638.91 g/mol
Exact Mass637.08
IUPAC NameN-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
SMILESCC(C)(C)C(=O)CCc1ccc(F)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1Cl
InChIInChI=1S/C30H28BrClF3NO4/c1-30(2,3)25(38)13-6-18-5-11-22(33)27(28(18)32)23(37)15-17-4-12-24(40-16-26(34)35)21(14-17)29(39)36-20-9-7-19(31)8-10-20/h4-5,7-12,14,26H,6,13,15-16H2,1-3H3,(H,36,39)
InChIKeyYMSBEVBOTZAIGO-UHFFFAOYSA-N
XLogP8.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4-hydroxy-4-methyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483435
N-(4-chloro-2-methoxyphenyl)-5-[2-[2,6-dichloro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483438
N-[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-2-chloro-6-fluoro-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 52919966
5-[2-[2,6-dichloro-3-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)-N-(3,3,3-trifluoropropyl)benzamide
CID 58483404
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-N-(3,4-dichlorophenyl)-2-(2,2-difluoroethoxy)benzamide
CID 58483269
N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(1-cyanocyclopropyl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483349
N-(4-bromophenyl)-5-[2-[2-chloro-5-[3-(2-methyloxolan-2-yl)-3-oxopropyl]phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483259
5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 58483264
N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483388
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The IUPAC name of N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide (CID 58483352) is N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The canonical SMILES for N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is CC(C)(C)C(=O)CCc1ccc(F)c(C(=O)Cc2ccc(OCC(F)F)c(C(=O)Nc3ccc(Br)cc3)c2)c1Cl.
What is the InChIKey of N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
The InChIKey is YMSBEVBOTZAIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClF3NO4/c1-30(2,3)25(38)13-6-18-5-11-22(33)27(28(18)32)23(37)15-17-4-12-24(40-16-26(34)35)21(14-17)29(39)36-20-9-7-19(31)8-10-20/h4-5,7-12,14,26H,6,13,15-16H2,1-3H3,(H,36,39).
What are the key properties of N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide?
N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide has a molecular weight of 638.91 g/mol, XLogP of 8.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[2-[2-chloro-3-(4,4-dimethyl-3-oxopentyl)-6-fluorophenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide is sourced from PubChem (CID 58483352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).