N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

C26H27BrFN3O2 — CID 23799827

IUPACN-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESCC(C)(CN)CN(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27BrFN3O2/c1-26(2,16-29)17-31(25(33)19-8-6-9-20(28)14-19)15-18-7-5-10-21(13-18)30-24(32)22-11-3-4-12-23(22)27/h3-14H,15-17,29H2,1-2H3,(H,30,32)
InChIKeyYTAJYZCJYOMIGU-UHFFFAOYSA-N
MW512.42 g/mol
LogP5.47
Rot. Bonds8

About N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (PubChem CID 23799827) has the molecular formula C26H27BrFN3O2 and a molecular weight of 512.42 g/mol. Its IUPAC name is N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
PubChem CID23799827
Molecular FormulaC26H27BrFN3O2
Molecular Weight512.42 g/mol
Exact Mass511.13
IUPAC NameN-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESCC(C)(CN)CN(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H27BrFN3O2/c1-26(2,16-29)17-31(25(33)19-8-6-9-20(28)14-19)15-18-7-5-10-21(13-18)30-24(32)22-11-3-4-12-23(22)27/h3-14H,15-17,29H2,1-2H3,(H,30,32)
InChIKeyYTAJYZCJYOMIGU-UHFFFAOYSA-N
XLogP5.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23969364
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264
N-[4-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23937548
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
N-(3-amino-2,2-dimethylpropyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 23823129
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934
2-bromo-N-[3-(dipropylcarbamoyl)phenyl]benzamide
CID 26162225
methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23933553
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23796119
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
2-bromo-N-[3-(diethylcarbamoyl)phenyl]-4-fluorobenzamide
CID 26313397

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The IUPAC name of N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (CID 23799827) is N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is CC(C)(CN)CN(Cc1cccc(NC(=O)c2ccccc2Br)c1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The InChIKey is YTAJYZCJYOMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O2/c1-26(2,16-29)17-31(25(33)19-8-6-9-20(28)14-19)15-18-7-5-10-21(13-18)30-24(32)22-11-3-4-12-23(22)27/h3-14H,15-17,29H2,1-2H3,(H,30,32).
What are the key properties of N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide has a molecular weight of 512.42 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is sourced from PubChem (CID 23799827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).