N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide

C20H23Cl2FN4O3 — CID 123314832

IUPACN-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NCc1cc(CNC(=O)N(N)c2ccc(Cl)cc2)c(Cl)cc1F
InChIInChI=1S/C20H23Cl2FN4O3/c1-20(2,11-28)18(29)25-10-13-7-12(16(22)8-17(13)23)9-26-19(30)27(24)15-5-3-14(21)4-6-15/h3-8,28H,9-11,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDRFDEMPTNCDSDC-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.36
Rot. Bonds7

About N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide

N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 123314832) has the molecular formula C20H23Cl2FN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID123314832
Molecular FormulaC20H23Cl2FN4O3
Molecular Weight457.33 g/mol
Exact Mass456.11
IUPAC NameN-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NCc1cc(CNC(=O)N(N)c2ccc(Cl)cc2)c(Cl)cc1F
InChIInChI=1S/C20H23Cl2FN4O3/c1-20(2,11-28)18(29)25-10-13-7-12(16(22)8-17(13)23)9-26-19(30)27(24)15-5-3-14(21)4-6-15/h3-8,28H,9-11,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDRFDEMPTNCDSDC-UHFFFAOYSA-N
XLogP3.36
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
CID 136538213
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 62678820
[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropyl] N-(4-chlorophenyl)carbamate
CID 139916496
N-(2,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962504
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190282
N-[(2-chlorophenyl)methyl]-N'-(2,6-difluorophenyl)-2,2-dimethylpropanediamide
CID 108962767
2-[(2-chloro-5-fluorophenyl)methylamino]-2-methylpropane-1,3-diol
CID 102609433
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-2-methylpropanamide
CID 71847666

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide (CID 123314832) is N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide is CC(C)(CO)C(=O)NCc1cc(CNC(=O)N(N)c2ccc(Cl)cc2)c(Cl)cc1F.
What is the InChIKey of N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is DRFDEMPTNCDSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN4O3/c1-20(2,11-28)18(29)25-10-13-7-12(16(22)8-17(13)23)9-26-19(30)27(24)15-5-3-14(21)4-6-15/h3-8,28H,9-11,24H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide?
N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 457.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 123314832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).