(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine

C21H15F4N3O2 — CID 67348455

IUPAC(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3ccc(F)nc3)c2)CO1
InChIInChI=1S/C21H15F4N3O2/c22-18-9-4-14(11-27-18)13-2-1-3-16(10-13)20(12-29-19(26)28-20)15-5-7-17(8-6-15)30-21(23,24)25/h1-11H,12H2,(H2,26,28)/t20-/m0/s1
InChIKeyRCOIEQDIZRURMF-FQEVSTJZSA-N
MW417.36 g/mol
LogP4.37
Rot. Bonds4

About (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine

(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine (PubChem CID 67348455) has the molecular formula C21H15F4N3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
PubChem CID67348455
Molecular FormulaC21H15F4N3O2
Molecular Weight417.36 g/mol
Exact Mass417.11
IUPAC Name(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3ccc(F)nc3)c2)CO1
InChIInChI=1S/C21H15F4N3O2/c22-18-9-4-14(11-27-18)13-2-1-3-16(10-13)20(12-29-19(26)28-20)15-5-7-17(8-6-15)30-21(23,24)25/h1-11H,12H2,(H2,26,28)/t20-/m0/s1
InChIKeyRCOIEQDIZRURMF-FQEVSTJZSA-N
XLogP4.37
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67346654
5-[3-(6-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(4-trimethylsilylphenyl)-4H-imidazol-2-amine
CID 90874378
formic acid;4-(4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347084
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260
(4S)-4-(4-ethoxy-3-methylphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347062
4-[4-(2-fluoroethoxy)phenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine;formic acid
CID 87365268
7'-(6-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67437158
(4S)-4-[3-(3-chlorophenyl)phenyl]-4-(3-methylphenyl)-5H-1,3-oxazol-2-amine
CID 67347783
CID 89180418
CID 89180418
CID 89180301
CID 89180301

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine (CID 67348455) is (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine is NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3ccc(F)nc3)c2)CO1.
What is the InChIKey of (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The InChIKey is RCOIEQDIZRURMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F4N3O2/c22-18-9-4-14(11-27-18)13-2-1-3-16(10-13)20(12-29-19(26)28-20)15-5-7-17(8-6-15)30-21(23,24)25/h1-11H,12H2,(H2,26,28)/t20-/m0/s1.
What are the key properties of (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine has a molecular weight of 417.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67348455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).