3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

C17H16F5N3O3 — CID 156737902

IUPAC3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCN(C[C@@](C)(O)C(F)(F)F)C(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H16F5N3O3/c1-16(27,17(20,21)22)9-25(2)15(26)24-14-6-4-11(8-23-14)28-10-3-5-12(18)13(19)7-10/h3-8,27H,9H2,1-2H3,(H,23,24,26)/t16-/m1/s1
InChIKeyUPOMLHPBIKAQNE-MRXNPFEDSA-N
MW405.32 g/mol
LogP3.93
Rot. Bonds5

About 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea

3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (PubChem CID 156737902) has the molecular formula C17H16F5N3O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
PubChem CID156737902
Molecular FormulaC17H16F5N3O3
Molecular Weight405.32 g/mol
Exact Mass405.11
IUPAC Name3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
SMILESCN(C[C@@](C)(O)C(F)(F)F)C(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H16F5N3O3/c1-16(27,17(20,21)22)9-25(2)15(26)24-14-6-4-11(8-23-14)28-10-3-5-12(18)13(19)7-10/h3-8,27H,9H2,1-2H3,(H,23,24,26)/t16-/m1/s1
InChIKeyUPOMLHPBIKAQNE-MRXNPFEDSA-N
XLogP3.93
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea with MolForge

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Related Compounds

N-[[5-[[2-(ethylamino)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 123605279
N-(3,4-difluorophenyl)-5-(4-fluorophenoxy)pyridin-2-amine
CID 59588914
1-[5-(3,4-difluorophenoxy)-2-pyridinyl]ethanol
CID 83125690
(2R)-N-[5-(4-fluorophenoxy)-2-pyridinyl]-2-(4-fluorophenyl)propanamide
CID 167906425
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane
CID 156724558
4-(3,4-difluorophenoxy)-N-ethyl-N-(1H-imidazol-2-yl)benzamide
CID 99630422
benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid
CID 69495304
2-hydroxy-2-methyl-N-[[5-[[2-(2-methyl-4-pyridinyl)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide
CID 163864450
5-[3-(dimethylamino)phenoxy]-N-[(4-fluoro-3-methoxyphenyl)methyl]pyridin-2-amine
CID 68728894
4-(3,4-difluorophenoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 111758314
N-[[5-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]-4-methyloxane-4-carboxamide
CID 86274671

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea (CID 156737902) is 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is CN(C[C@@](C)(O)C(F)(F)F)C(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
The InChIKey is UPOMLHPBIKAQNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16F5N3O3/c1-16(27,17(20,21)22)9-25(2)15(26)24-14-6-4-11(8-23-14)28-10-3-5-12(18)13(19)7-10/h3-8,27H,9H2,1-2H3,(H,23,24,26)/t16-/m1/s1.
What are the key properties of 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea?
3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea has a molecular weight of 405.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenoxy)-2-pyridinyl]-1-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 156737902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).