2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

C30H28Cl2FN3O4 — CID 4603729

IUPAC2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl2FN3O4/c1-19(2)14-36(30(39)34-26-12-9-22(31)13-25(26)32)17-28(37)35(15-20-7-10-23(33)11-8-20)16-21-18-40-27-6-4-3-5-24(27)29(21)38/h3-13,18-19H,14-17H2,1-2H3,(H,34,39)
InChIKeyMAZKDKOVTMCVGS-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.96
Rot. Bonds9

About 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4603729) has the molecular formula C30H28Cl2FN3O4 and a molecular weight of 584.48 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID4603729
Molecular FormulaC30H28Cl2FN3O4
Molecular Weight584.48 g/mol
Exact Mass583.14
IUPAC Name2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl2FN3O4/c1-19(2)14-36(30(39)34-26-12-9-22(31)13-25(26)32)17-28(37)35(15-20-7-10-23(33)11-8-20)16-21-18-40-27-6-4-3-5-24(27)29(21)38/h3-13,18-19H,14-17H2,1-2H3,(H,34,39)
InChIKeyMAZKDKOVTMCVGS-UHFFFAOYSA-N
XLogP6.96
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl(naphthalen-1-ylcarbamoyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4624608
2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 5204977
2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4613502
2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4042625
3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3462556
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
CID 5145849
2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3522181
4-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5209899
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3895526
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 3456774
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 4603729) is 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is CC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is MAZKDKOVTMCVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN3O4/c1-19(2)14-36(30(39)34-26-12-9-22(31)13-25(26)32)17-28(37)35(15-20-7-10-23(33)11-8-20)16-21-18-40-27-6-4-3-5-24(27)29(21)38/h3-13,18-19H,14-17H2,1-2H3,(H,34,39).
What are the key properties of 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 584.48 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4603729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).