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

C20H16F5N5O4 — CID 91177953

IUPAC1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NC(C)c2ncc(-c3cccc(F)c3C(F)(F)F)cc2F)on1
InChIInChI=1S/C20H16F5N5O4/c1-9(27-19(32)29-28-18(31)14-7-15(33-2)30-34-14)17-13(22)6-10(8-26-17)11-4-3-5-12(21)16(11)20(23,24)25/h3-9H,1-2H3,(H,28,31)(H2,27,29,32)
InChIKeyPKAYIWPFGMXFQN-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.75
Rot. Bonds5

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

1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 91177953) has the molecular formula C20H16F5N5O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
PubChem CID91177953
Molecular FormulaC20H16F5N5O4
Molecular Weight485.37 g/mol
Exact Mass485.11
IUPAC Name1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
SMILESCOc1cc(C(=O)NNC(=O)NC(C)c2ncc(-c3cccc(F)c3C(F)(F)F)cc2F)on1
InChIInChI=1S/C20H16F5N5O4/c1-9(27-19(32)29-28-18(31)14-7-15(33-2)30-34-14)17-13(22)6-10(8-26-17)11-4-3-5-12(21)16(11)20(23,24)25/h3-9H,1-2H3,(H,28,31)(H2,27,29,32)
InChIKeyPKAYIWPFGMXFQN-UHFFFAOYSA-N
XLogP3.75
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.75
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-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 70858834
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
1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039135
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 11318641
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
3-methoxy-N-propan-2-yl-1,2-oxazole-5-carboxamide
CID 90573752
1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 91562808
N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 57382796
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039157
N-(3-fluoro-4-methylphenyl)-3-methoxy-1,2-oxazole-5-carboxamide
CID 71802467
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The IUPAC name of 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) is 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is COc1cc(C(=O)NNC(=O)NC(C)c2ncc(-c3cccc(F)c3C(F)(F)F)cc2F)on1.
What is the InChIKey of 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
The InChIKey is PKAYIWPFGMXFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N5O4/c1-9(27-19(32)29-28-18(31)14-7-15(33-2)30-34-14)17-13(22)6-10(8-26-17)11-4-3-5-12(21)16(11)20(23,24)25/h3-9H,1-2H3,(H,28,31)(H2,27,29,32).
What are the key properties of 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?
1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 485.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 91177953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).