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

C29H24F4N4O3 — CID 58396910

IUPAC4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESO=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C29H24F4N4O3/c30-25-6-5-18(11-19(25)12-27-24(4-1-8-35-27)26-7-9-34-17-36-26)28(38)37-21-13-20(29(31,32)33)14-23(15-21)40-16-22-3-2-10-39-22/h1,4-9,11,13-15,17,22H,2-3,10,12,16H2,(H,37,38)
InChIKeyOIZWJXZAADZWNI-UHFFFAOYSA-N
MW552.53 g/mol
LogP6.10
Rot. Bonds8

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

4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396910) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396910
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Name4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESO=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C29H24F4N4O3/c30-25-6-5-18(11-19(25)12-27-24(4-1-8-35-27)26-7-9-34-17-36-26)28(38)37-21-13-20(29(31,32)33)14-23(15-21)40-16-22-3-2-10-39-22/h1,4-9,11,13-15,17,22H,2-3,10,12,16H2,(H,37,38)
InChIKeyOIZWJXZAADZWNI-UHFFFAOYSA-N
XLogP6.10
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396910) is 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is O=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(Cc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is OIZWJXZAADZWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c30-25-6-5-18(11-19(25)12-27-24(4-1-8-35-27)26-7-9-34-17-36-26)28(38)37-21-13-20(29(31,32)33)14-23(15-21)40-16-22-3-2-10-39-22/h1,4-9,11,13-15,17,22H,2-3,10,12,16H2,(H,37,38).
What are the key properties of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 552.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).