N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide

C25H21ClF2N4O2 — CID 23828376

IUPACN-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
SMILESN#Cc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cc(F)cc(F)c3)ccc2Cl)cc1
InChIInChI=1S/C25H21ClF2N4O2/c26-23-7-6-22(31-24(33)18-10-20(27)13-21(28)11-18)12-19(23)15-32(9-1-8-29)25(34)17-4-2-16(14-30)3-5-17/h2-7,10-13H,1,8-9,15,29H2,(H,31,33)
InChIKeyGGBYSFWWQAEXCD-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.73
Rot. Bonds8

About N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide

N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide (PubChem CID 23828376) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
PubChem CID23828376
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC NameN-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
SMILESN#Cc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cc(F)cc(F)c3)ccc2Cl)cc1
InChIInChI=1S/C25H21ClF2N4O2/c26-23-7-6-22(31-24(33)18-10-20(27)13-21(28)11-18)12-19(23)15-32(9-1-8-29)25(34)17-4-2-16(14-30)3-5-17/h2-7,10-13H,1,8-9,15,29H2,(H,31,33)
InChIKeyGGBYSFWWQAEXCD-UHFFFAOYSA-N
XLogP4.73
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]pyridine-4-carboxamide
CID 23960814
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23961115
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]phenyl]-3,4-dimethoxybenzamide
CID 23995243
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-(3-aminopropyl)-3-fluoro-N-[[4-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23828380

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide?
The IUPAC name of N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide (CID 23828376) is N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide is N#Cc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cc(F)cc(F)c3)ccc2Cl)cc1.
What is the InChIKey of N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide?
The InChIKey is GGBYSFWWQAEXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c26-23-7-6-22(31-24(33)18-10-20(27)13-21(28)11-18)12-19(23)15-32(9-1-8-29)25(34)17-4-2-16(14-30)3-5-17/h2-7,10-13H,1,8-9,15,29H2,(H,31,33).
What are the key properties of N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide?
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide has a molecular weight of 482.92 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 23828376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).