2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide

C26H25Cl2FN6O3 — CID 23907719

IUPAC2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)Nc3cccc(F)c3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H25Cl2FN6O3/c27-21-8-7-20(13-22(21)28)33-26(38)35-10-9-34(25(37)32-19-6-2-5-18(29)12-19)24(35)23(36)31-15-17-4-1-3-16(11-17)14-30/h1-8,11-13,24H,9-10,14-15,30H2,(H,31,36)(H,32,37)(H,33,38)
InChIKeyNSJAJAKBYLLPGT-UHFFFAOYSA-N
MW559.43 g/mol
LogP4.62
Rot. Bonds6

About 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide

2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide (PubChem CID 23907719) has the molecular formula C26H25Cl2FN6O3 and a molecular weight of 559.43 g/mol. Its IUPAC name is 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide.

Molecular Properties

Compound Name2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
PubChem CID23907719
Molecular FormulaC26H25Cl2FN6O3
Molecular Weight559.43 g/mol
Exact Mass558.13
IUPAC Name2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
SMILESNCc1cccc(CNC(=O)C2N(C(=O)Nc3cccc(F)c3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H25Cl2FN6O3/c27-21-8-7-20(13-22(21)28)33-26(38)35-10-9-34(25(37)32-19-6-2-5-18(29)12-19)24(35)23(36)31-15-17-4-1-3-16(11-17)14-30/h1-8,11-13,24H,9-10,14-15,30H2,(H,31,36)(H,32,37)(H,33,38)
InChIKeyNSJAJAKBYLLPGT-UHFFFAOYSA-N
XLogP4.62
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.43
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23996818
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23853637
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
1-N-(3,4-dichlorophenyl)-2-N-(3-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144008
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(3-methylphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23797114
1-[3-(aminomethyl)phenyl]-3-(3,4-dichlorophenyl)urea
CID 63254565
2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
CID 23988623
2-N-(4-aminocyclohexyl)-3-N-(3-chlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23994221
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23733608
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23828601
2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-(3-fluorobenzoyl)imidazolidine-1,2-dicarboxamide
CID 23910151

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide?
The IUPAC name of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide (CID 23907719) is 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide.
What is the SMILES notation for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide?
The canonical SMILES for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide is NCc1cccc(CNC(=O)C2N(C(=O)Nc3cccc(F)c3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide?
The InChIKey is NSJAJAKBYLLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN6O3/c27-21-8-7-20(13-22(21)28)33-26(38)35-10-9-34(25(37)32-19-6-2-5-18(29)12-19)24(35)23(36)31-15-17-4-1-3-16(11-17)14-30/h1-8,11-13,24H,9-10,14-15,30H2,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide?
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide has a molecular weight of 559.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide is sourced from PubChem (CID 23907719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).