N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide

C27H27BrClN3O3 — CID 52920324

IUPACN-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2Cl)cc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H27BrClN3O3/c1-16-5-9-20(14-21(16)24(33)31-19-10-7-18(28)8-11-19)32-25(34)22-13-17(6-12-23(22)29)15-30-26(35)27(2,3)4/h5-14H,15H2,1-4H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyCLQUVKWRSJLZSN-UHFFFAOYSA-N
MW556.89 g/mol
LogP6.58
Rot. Bonds6

About N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide

N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide (PubChem CID 52920324) has the molecular formula C27H27BrClN3O3 and a molecular weight of 556.89 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
PubChem CID52920324
Molecular FormulaC27H27BrClN3O3
Molecular Weight556.89 g/mol
Exact Mass555.09
IUPAC NameN-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2Cl)cc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H27BrClN3O3/c1-16-5-9-20(14-21(16)24(33)31-19-10-7-18(28)8-11-19)32-25(34)22-13-17(6-12-23(22)29)15-30-26(35)27(2,3)4/h5-14H,15H2,1-4H3,(H,30,35)(H,31,33)(H,32,34)
InChIKeyCLQUVKWRSJLZSN-UHFFFAOYSA-N
XLogP6.58
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
CID 86658668
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704
5-bromo-N-(3-chloro-4-methylphenyl)-2-methylbenzamide
CID 65307918
2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
5-[(2,5-dichlorobenzoyl)amino]-2-methylbenzoic acid
CID 63653152
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
5-bromo-N-(4-tert-butylphenyl)-2-methylbenzamide
CID 65307677
5-bromo-N-[4-(2-bromoethyl)phenyl]-2-methylbenzamide
CID 114310322
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
2-chloro-N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-5-[[[(2E,4E)-5-chloro-2-methylhexa-2,4-dienoyl]amino]methyl]benzamide
CID 88958744

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide?
The IUPAC name of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide (CID 52920324) is N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide?
The canonical SMILES for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C)ccc2Cl)cc1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide?
The InChIKey is CLQUVKWRSJLZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O3/c1-16-5-9-20(14-21(16)24(33)31-19-10-7-18(28)8-11-19)32-25(34)22-13-17(6-12-23(22)29)15-30-26(35)27(2,3)4/h5-14H,15H2,1-4H3,(H,30,35)(H,31,33)(H,32,34).
What are the key properties of N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide?
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide has a molecular weight of 556.89 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 52920324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).