(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

C30H24F4N4O2 — CID 58096004

IUPAC(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H24F4N4O2/c1-17-6-7-23(24(31)9-17)19-11-20(26-14-28(40-38-26)25-5-3-4-8-35-25)13-21(12-19)27(39)10-18(2)22-15-36-29(37-16-22)30(32,33)34/h3-9,11-13,15-16,18,28H,10,14H2,1-2H3/t18-,28?/m0/s1
InChIKeyIGLSQTMUJZXTBB-BVFFRPSBSA-N
MW548.54 g/mol
LogP7.25
Rot. Bonds7

About (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (PubChem CID 58096004) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
PubChem CID58096004
Molecular FormulaC30H24F4N4O2
Molecular Weight548.54 g/mol
Exact Mass548.18
IUPAC Name(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H24F4N4O2/c1-17-6-7-23(24(31)9-17)19-11-20(26-14-28(40-38-26)25-5-3-4-8-35-25)13-21(12-19)27(39)10-18(2)22-15-36-29(37-16-22)30(32,33)34/h3-9,11-13,15-16,18,28H,10,14H2,1-2H3/t18-,28?/m0/s1
InChIKeyIGLSQTMUJZXTBB-BVFFRPSBSA-N
XLogP7.25
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one with MolForge

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Related Compounds

US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
US9969726, Example 81
CID 118586685
US9969726, Example 84
CID 118586689
US9969726, Example 72
CID 118586624
US9969726, Example 71
CID 118586681
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The IUPAC name of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (CID 58096004) is (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
The InChIKey is IGLSQTMUJZXTBB-BVFFRPSBSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c1-17-6-7-23(24(31)9-17)19-11-20(26-14-28(40-38-26)25-5-3-4-8-35-25)13-21(12-19)27(39)10-18(2)22-15-36-29(37-16-22)30(32,33)34/h3-9,11-13,15-16,18,28H,10,14H2,1-2H3/t18-,28?/m0/s1.
What are the key properties of (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one has a molecular weight of 548.54 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 58096004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).