2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C29H19F4N5O2 — CID 118393604

IUPAC2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(OCc2ccncc2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H19F4N5O2/c30-24-15-23(29(31,32)33)21(27-35-9-4-10-36-27)14-22(24)28(39)38-25-13-20(40-17-18-7-11-34-12-8-18)16-37-26(25)19-5-2-1-3-6-19/h1-16H,17H2,(H,38,39)
InChIKeyRTOLLHUTQWJUHJ-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.59
Rot. Bonds7

About 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393604) has the molecular formula C29H19F4N5O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393604
Molecular FormulaC29H19F4N5O2
Molecular Weight545.50 g/mol
Exact Mass545.15
IUPAC Name2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(OCc2ccncc2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H19F4N5O2/c30-24-15-23(29(31,32)33)21(27-35-9-4-10-36-27)14-22(24)28(39)38-25-13-20(40-17-18-7-11-34-12-8-18)16-37-26(25)19-5-2-1-3-6-19/h1-16H,17H2,(H,38,39)
InChIKeyRTOLLHUTQWJUHJ-UHFFFAOYSA-N
XLogP6.59
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393604) is 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(OCc2ccncc2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is RTOLLHUTQWJUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O2/c30-24-15-23(29(31,32)33)21(27-35-9-4-10-36-27)14-22(24)28(39)38-25-13-20(40-17-18-7-11-34-12-8-18)16-37-26(25)19-5-2-1-3-6-19/h1-16H,17H2,(H,38,39).
What are the key properties of 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 545.50 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-phenyl-5-(pyridin-4-ylmethoxy)-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).