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

C25H20F3N3O2 — CID 58095986

IUPAC(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-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(-c3cnco3)c2)nc1
InChIInChI=1S/C25H20F3N3O2/c1-15-3-5-21(30-11-15)18-8-19(10-20(9-18)23-13-29-14-33-23)22(32)7-16(2)17-4-6-24(31-12-17)25(26,27)28/h3-6,8-14,16H,7H2,1-2H3/t16-/m0/s1
InChIKeySNSRVAIBMCOGTG-INIZCTEOSA-N
MW451.45 g/mol
LogP6.50
Rot. Bonds6

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

(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58095986) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID58095986
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-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(-c3cnco3)c2)nc1
InChIInChI=1S/C25H20F3N3O2/c1-15-3-5-21(30-11-15)18-8-19(10-20(9-18)23-13-29-14-33-23)22(32)7-16(2)17-4-6-24(31-12-17)25(26,27)28/h3-6,8-14,16H,7H2,1-2H3/t16-/m0/s1
InChIKeySNSRVAIBMCOGTG-INIZCTEOSA-N
XLogP6.50
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58095986) is (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-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(-c3cnco3)c2)nc1.
What is the InChIKey of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is SNSRVAIBMCOGTG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15-3-5-21(30-11-15)18-8-19(10-20(9-18)23-13-29-14-33-23)22(32)7-16(2)17-4-6-24(31-12-17)25(26,27)28/h3-6,8-14,16H,7H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 451.45 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-5-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58095986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).