1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C26H21F3N2O3 — CID 4013344

IUPAC1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C26H21F3N2O3/c1-17-11-12-23-20(13-17)24(32)19(16-34-23)15-31(14-18-7-3-2-4-8-18)25(33)30-22-10-6-5-9-21(22)26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyPOCOSDJMXDYSHS-UHFFFAOYSA-N
MW466.46 g/mol
LogP6.35
Rot. Bonds5

About 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 4013344) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID4013344
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C26H21F3N2O3/c1-17-11-12-23-20(13-17)24(32)19(16-34-23)15-31(14-18-7-3-2-4-8-18)25(33)30-22-10-6-5-9-21(22)26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyPOCOSDJMXDYSHS-UHFFFAOYSA-N
XLogP6.35
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]carbamoyl]amino]acetate
CID 3925779
N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
N-benzyl-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085635
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785964
ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 4064065
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 3488960
N-benzyl-2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4278946
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085638

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 4013344) is 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)Nc3ccccc3C(F)(F)F)c(=O)c2c1.
What is the InChIKey of 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is POCOSDJMXDYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-17-11-12-23-20(13-17)24(32)19(16-34-23)15-31(14-18-7-3-2-4-8-18)25(33)30-22-10-6-5-9-21(22)26(27,28)29/h2-13,16H,14-15H2,1H3,(H,30,33).
What are the key properties of 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 466.46 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4013344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).