N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

C27H27BrFN3O2 — CID 23913264

IUPACN-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESNC1CCC(N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H27BrFN3O2/c28-25-10-2-1-9-24(25)26(33)31-22-8-3-5-18(15-22)17-32(23-13-11-21(30)12-14-23)27(34)19-6-4-7-20(29)16-19/h1-10,15-16,21,23H,11-14,17,30H2,(H,31,33)
InChIKeyKORCBGJCTOTGNO-UHFFFAOYSA-N
MW524.43 g/mol
LogP5.75
Rot. Bonds6

About N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide

N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (PubChem CID 23913264) has the molecular formula C27H27BrFN3O2 and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
PubChem CID23913264
Molecular FormulaC27H27BrFN3O2
Molecular Weight524.43 g/mol
Exact Mass523.13
IUPAC NameN-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
SMILESNC1CCC(N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H27BrFN3O2/c28-25-10-2-1-9-24(25)26(33)31-22-8-3-5-18(15-22)17-32(23-13-11-21(30)12-14-23)27(34)19-6-4-7-20(29)16-19/h1-10,15-16,21,23H,11-14,17,30H2,(H,31,33)
InChIKeyKORCBGJCTOTGNO-UHFFFAOYSA-N
XLogP5.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23768602
N-[3-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-2-bromobenzamide
CID 23820528
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
N-(4-aminocyclohexyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,5-difluorobenzamide
CID 23762833
N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23995638
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23849496
N-(2-aminocyclohexyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23855461
N-[(2-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 23824862
N-(2-aminocyclohexyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23934541
N-[(4-aminophenyl)methyl]-N-cyclopropyl-3-fluorobenzamide
CID 43460553
2-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]benzamide
CID 26578993
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The IUPAC name of N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide (CID 23913264) is N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is NC1CCC(N(Cc2cccc(NC(=O)c3ccccc3Br)c2)C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
The InChIKey is KORCBGJCTOTGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN3O2/c28-25-10-2-1-9-24(25)26(33)31-22-8-3-5-18(15-22)17-32(23-13-11-21(30)12-14-23)27(34)19-6-4-7-20(29)16-19/h1-10,15-16,21,23H,11-14,17,30H2,(H,31,33).
What are the key properties of N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide?
N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide has a molecular weight of 524.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide is sourced from PubChem (CID 23913264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).