N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide

C29H25F2N3O2 — CID 23962180

IUPACN-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESNCc1cccc(CN(Cc2ccccc2NC(=O)c2cccc(F)c2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H25F2N3O2/c30-25-11-4-9-22(15-25)28(35)33-27-13-2-1-8-24(27)19-34(18-21-7-3-6-20(14-21)17-32)29(36)23-10-5-12-26(31)16-23/h1-16H,17-19,32H2,(H,33,35)
InChIKeyPGPLCGITONWUIV-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.52
Rot. Bonds8

About N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide

N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 23962180) has the molecular formula C29H25F2N3O2 and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID23962180
Molecular FormulaC29H25F2N3O2
Molecular Weight485.53 g/mol
Exact Mass485.19
IUPAC NameN-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESNCc1cccc(CN(Cc2ccccc2NC(=O)c2cccc(F)c2)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H25F2N3O2/c30-25-11-4-9-22(15-25)28(35)33-27-13-2-1-8-24(27)19-34(18-21-7-3-6-20(14-21)17-32)29(36)23-10-5-12-26(31)16-23/h1-16H,17-19,32H2,(H,33,35)
InChIKeyPGPLCGITONWUIV-UHFFFAOYSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(2-aminocyclohexyl)-benzoylamino]methyl]phenyl]-3-fluorobenzamide
CID 23960191
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934
N-[5-(aminomethyl)-2-methylphenyl]-3-fluorobenzamide
CID 62104316
3-benzamido-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzamide
CID 46410054
N-[2-(3-aminopropanoylamino)phenyl]-3-fluorobenzamide
CID 82034350
3-fluoro-N-(2-hydroxyphenyl)benzamide
CID 45029698
2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid
CID 82546155
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
N-(2-acetamidophenyl)-3-fluorobenzamide
CID 877390
2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
3-N-benzyl-1-N-(2-ethylphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109054542

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide (CID 23962180) is N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide is NCc1cccc(CN(Cc2ccccc2NC(=O)c2cccc(F)c2)C(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is PGPLCGITONWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O2/c30-25-11-4-9-22(15-25)28(35)33-27-13-2-1-8-24(27)19-34(18-21-7-3-6-20(14-21)17-32)29(36)23-10-5-12-26(31)16-23/h1-16H,17-19,32H2,(H,33,35).
What are the key properties of N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 485.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-(aminomethyl)phenyl]methyl-(3-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 23962180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).