1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H17BrF3N3O2 — CID 3231735

IUPAC1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(Cc2ccccc2Br)c1
InChIInChI=1S/C21H17BrF3N3O2/c1-13-10-18(19(29)28(11-13)12-14-6-2-4-8-16(14)22)27-20(30)26-17-9-5-3-7-15(17)21(23,24)25/h2-11H,12H2,1H3,(H2,26,27,30)
InChIKeyNLGIMCMEWYBHNL-UHFFFAOYSA-N
MW480.28 g/mol
LogP5.63
Rot. Bonds4

About 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3231735) has the molecular formula C21H17BrF3N3O2 and a molecular weight of 480.28 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3231735
Molecular FormulaC21H17BrF3N3O2
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(Cc2ccccc2Br)c1
InChIInChI=1S/C21H17BrF3N3O2/c1-13-10-18(19(29)28(11-13)12-14-6-2-4-8-16(14)22)27-20(30)26-17-9-5-3-7-15(17)21(23,24)25/h2-11H,12H2,1H3,(H2,26,27,30)
InChIKeyNLGIMCMEWYBHNL-UHFFFAOYSA-N
XLogP5.63
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859836
1-[1-[(2-bromophenyl)methyl]-2-oxo-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 1450122
1-benzyl-3-[1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]urea
CID 3231713
2-[(2-bromophenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600898
1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108813241
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8928696
1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119101576
N-(1-benzyl-5-methyl-2-oxo-3-pyridinyl)thiophene-2-carboxamide
CID 3231706
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-methoxy-N-[5-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]acetamide
CID 6488675
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55733182

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3231735) is 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(=O)n(Cc2ccccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NLGIMCMEWYBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N3O2/c1-13-10-18(19(29)28(11-13)12-14-6-2-4-8-16(14)22)27-20(30)26-17-9-5-3-7-15(17)21(23,24)25/h2-11H,12H2,1H3,(H2,26,27,30).
What are the key properties of 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 480.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3231735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).