(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

C30H25F3N4O2 — CID 42632783

IUPAC(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C30H25F3N4O2/c1-18-6-8-24(35-16-18)21-12-22(26-15-28(39-37-26)25-5-3-4-10-34-25)14-23(13-21)27(38)11-19(2)20-7-9-29(36-17-20)30(31,32)33/h3-10,12-14,16-17,19,28H,11,15H2,1-2H3/t19-,28?/m0/s1
InChIKeyUHYRTHDGIQIWRG-ZAFBDEJNSA-N
MW530.55 g/mol
LogP7.11
Rot. Bonds7

About (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 42632783) has the molecular formula C30H25F3N4O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID42632783
Molecular FormulaC30H25F3N4O2
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C30H25F3N4O2/c1-18-6-8-24(35-16-18)21-12-22(26-15-28(39-37-26)25-5-3-4-10-34-25)14-23(13-21)27(38)11-19(2)20-7-9-29(36-17-20)30(31,32)33/h3-10,12-14,16-17,19,28H,11,15H2,1-2H3/t19-,28?/m0/s1
InChIKeyUHYRTHDGIQIWRG-ZAFBDEJNSA-N
XLogP7.11
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 42632783) is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1.
What is the InChIKey of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is UHYRTHDGIQIWRG-ZAFBDEJNSA-N. The full InChI is InChI=1S/C30H25F3N4O2/c1-18-6-8-24(35-16-18)21-12-22(26-15-28(39-37-26)25-5-3-4-10-34-25)14-23(13-21)27(38)11-19(2)20-7-9-29(36-17-20)30(31,32)33/h3-10,12-14,16-17,19,28H,11,15H2,1-2H3/t19-,28?/m0/s1.
What are the key properties of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 530.55 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 42632783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).