2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C27H17F4N5O2 — CID 118393683

IUPAC2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Cc2cnco2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F4N5O2/c28-22-12-21(27(29,30)31)19(25-33-7-4-8-34-25)11-20(22)26(37)36-23-10-16(9-18-14-32-15-38-18)13-35-24(23)17-5-2-1-3-6-17/h1-8,10-15H,9H2,(H,36,37)
InChIKeyBKQHUSHYJFQTCY-UHFFFAOYSA-N
MW519.46 g/mol
LogP6.19
Rot. Bonds6

About 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393683) has the molecular formula C27H17F4N5O2 and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393683
Molecular FormulaC27H17F4N5O2
Molecular Weight519.46 g/mol
Exact Mass519.13
IUPAC Name2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Cc2cnco2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H17F4N5O2/c28-22-12-21(27(29,30)31)19(25-33-7-4-8-34-25)11-20(22)26(37)36-23-10-16(9-18-14-32-15-38-18)13-35-24(23)17-5-2-1-3-6-17/h1-8,10-15H,9H2,(H,36,37)
InChIKeyBKQHUSHYJFQTCY-UHFFFAOYSA-N
XLogP6.19
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393683) is 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(Cc2cnco2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BKQHUSHYJFQTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O2/c28-22-12-21(27(29,30)31)19(25-33-7-4-8-34-25)11-20(22)26(37)36-23-10-16(9-18-14-32-15-38-18)13-35-24(23)17-5-2-1-3-6-17/h1-8,10-15H,9H2,(H,36,37).
What are the key properties of 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 519.46 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(1,3-oxazol-5-ylmethyl)-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).