1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea

C15H14F3N3O — CID 75508016

IUPAC1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCc1cccc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C15H14F3N3O/c1-9-4-3-5-13(19-9)20-15(22)21(2)8-10-6-11(16)14(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,20,22)
InChIKeyOSCGBMWLQBARJQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.47
Rot. Bonds3

About 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea

1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea (PubChem CID 75508016) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea
PubChem CID75508016
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCc1cccc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C15H14F3N3O/c1-9-4-3-5-13(19-9)20-15(22)21(2)8-10-6-11(16)14(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,20,22)
InChIKeyOSCGBMWLQBARJQ-UHFFFAOYSA-N
XLogP3.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75472619
N-(6-methyl-2-pyridinyl)propanamide
CID 5057760
1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75446620
2-ethyl-N-(6-methyl-2-pyridinyl)butanamide
CID 5060766
3-(4,6-dimethyl-2-pyridinyl)-1-methyl-1-[(4-methylsulfinylphenyl)methyl]urea
CID 75478318
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110951922
N-[3-(dimethylamino)propyl]-N'-(6-methyl-2-pyridinyl)oxamide
CID 44997594
N-(6-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 17396525
3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111289579
cis-(1R,2S)-2-(3-fluorophenyl)-N-methyl-N-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 95307181
ethane;N-(6-methyl-2-pyridinyl)butanamide
CID 143608787
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea (CID 75508016) is 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea is Cc1cccc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The InChIKey is OSCGBMWLQBARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-9-4-3-5-13(19-9)20-15(22)21(2)8-10-6-11(16)14(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,20,22).
What are the key properties of 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea has a molecular weight of 309.29 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 75508016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).