1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea

C19H15F4N5O4 — CID 70858834

IUPAC1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccc(-c3cccc(F)c3C(F)(F)F)cn2)on1
InChIInChI=1S/C19H15F4N5O4/c1-31-15-7-14(32-28-15)17(29)26-27-18(30)25-9-11-6-5-10(8-24-11)12-3-2-4-13(20)16(12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyFYHXKVATGPYAQC-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.05
Rot. Bonds5

About 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea

1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 70858834) has the molecular formula C19H15F4N5O4 and a molecular weight of 453.35 g/mol. Its IUPAC name is 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
PubChem CID70858834
Molecular FormulaC19H15F4N5O4
Molecular Weight453.35 g/mol
Exact Mass453.11
IUPAC Name1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccc(-c3cccc(F)c3C(F)(F)F)cn2)on1
InChIInChI=1S/C19H15F4N5O4/c1-31-15-7-14(32-28-15)17(29)26-27-18(30)25-9-11-6-5-10(8-24-11)12-3-2-4-13(20)16(12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyFYHXKVATGPYAQC-UHFFFAOYSA-N
XLogP3.05
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 91177953
1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039157
1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
CID 90909801
N-[(4-fluorophenyl)methyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 75455329
1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 89039202
N-butyl-3-methoxy-1,2-oxazole-5-carboxamide
CID 90573751
4-(4-chlorophenyl)-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 56928597
N-[(2-chlorophenyl)methyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802436
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802444
2-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]acetic acid
CID 120513531
3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701525
1-(4-fluorophenyl)-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]urea
CID 151255198

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The IUPAC name of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea (CID 70858834) is 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is COc1cc(C(=O)NNC(=O)NCc2ccc(-c3cccc(F)c3C(F)(F)F)cn2)on1.
What is the InChIKey of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The InChIKey is FYHXKVATGPYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O4/c1-31-15-7-14(32-28-15)17(29)26-27-18(30)25-9-11-6-5-10(8-24-11)12-3-2-4-13(20)16(12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29)(H2,25,27,30).
What are the key properties of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 453.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 70858834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).