1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea

C17H18F4N4O — CID 130471303

IUPAC1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)(C)CNC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H18F4N4O/c1-16(2,3)9-23-15(26)25-13-5-4-12(24-14(13)17(19,20)21)10-6-11(18)8-22-7-10/h4-8H,9H2,1-3H3,(H2,23,25,26)
InChIKeyPWKBOKQIPDQVLS-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.47
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea

1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 130471303) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID130471303
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(C)(C)CNC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H18F4N4O/c1-16(2,3)9-23-15(26)25-13-5-4-12(24-14(13)17(19,20)21)10-6-11(18)8-22-7-10/h4-8H,9H2,1-3H3,(H2,23,25,26)
InChIKeyPWKBOKQIPDQVLS-UHFFFAOYSA-N
XLogP4.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130473225
3,3,3-trifluoro-N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]propanamide
CID 130473001
(E)-N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]but-2-enamide
CID 130472969
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 130472965
2-cyclohexyl-N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130473393
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-2-phenoxyacetamide
CID 130473217
cyclohexyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130471307
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]morpholine-4-carboxamide
CID 130471345
N-[6-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]propanamide
CID 145373033
2-(1,1-difluoroethyl)-6-(5-fluoro-3-pyridinyl)-N-[(4-methylphenyl)methyl]pyridin-3-amine
CID 130473580
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
CID 130473224
N-[6-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methylpropanamide;N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-methylpropanamide
CID 159910336

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea (CID 130471303) is 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea is CC(C)(C)CNC(=O)Nc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is PWKBOKQIPDQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-16(2,3)9-23-15(26)25-13-5-4-12(24-14(13)17(19,20)21)10-6-11(18)8-22-7-10/h4-8H,9H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea?
1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 370.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 130471303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).