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

C32H34FN3O4 — CID 3387124

IUPAC2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)c1C
InChIInChI=1S/C32H34FN3O4/c1-21(2)16-36(32(39)34-28-10-7-8-22(3)23(28)4)19-30(37)35(17-24-12-14-26(33)15-13-24)18-25-20-40-29-11-6-5-9-27(29)31(25)38/h5-15,20-21H,16-19H2,1-4H3,(H,34,39)
InChIKeyRFFLQYGIAOQUDI-UHFFFAOYSA-N
MW543.64 g/mol
LogP6.27
Rot. Bonds9

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

2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 3387124) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID3387124
Molecular FormulaC32H34FN3O4
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC Name2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)c1C
InChIInChI=1S/C32H34FN3O4/c1-21(2)16-36(32(39)34-28-10-7-8-22(3)23(28)4)19-30(37)35(17-24-12-14-26(33)15-13-24)18-25-20-40-29-11-6-5-9-27(29)31(25)38/h5-15,20-21H,16-19H2,1-4H3,(H,34,39)
InChIKeyRFFLQYGIAOQUDI-UHFFFAOYSA-N
XLogP6.27
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44354445
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CID 496389
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CID 18917452

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 3387124) is 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is Cc1cccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is RFFLQYGIAOQUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-21(2)16-36(32(39)34-28-10-7-8-22(3)23(28)4)19-30(37)35(17-24-12-14-26(33)15-13-24)18-25-20-40-29-11-6-5-9-27(29)31(25)38/h5-15,20-21H,16-19H2,1-4H3,(H,34,39).
What are the key properties of 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 543.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 3387124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).