N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

C26H19ClF4N4O3 — CID 58396676

IUPACN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)n1
InChIInChI=1S/C26H19ClF4N4O3/c1-2-22-32-12-10-20(34-22)18-7-4-11-33-24(18)37-16-8-9-19(27)21(14-16)35-23(36)15-5-3-6-17(13-15)38-26(30,31)25(28)29/h3-14,25H,2H2,1H3,(H,35,36)
InChIKeyHVOOHSDLNHTZGK-UHFFFAOYSA-N
MW546.91 g/mol
LogP7.04
Rot. Bonds9

About N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 58396676) has the molecular formula C26H19ClF4N4O3 and a molecular weight of 546.91 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID58396676
Molecular FormulaC26H19ClF4N4O3
Molecular Weight546.91 g/mol
Exact Mass546.11
IUPAC NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)n1
InChIInChI=1S/C26H19ClF4N4O3/c1-2-22-32-12-10-20(34-22)18-7-4-11-33-24(18)37-16-8-9-19(27)21(14-16)35-23(36)15-5-3-6-17(13-15)38-26(30,31)25(28)29/h3-14,25H,2H2,1H3,(H,35,36)
InChIKeyHVOOHSDLNHTZGK-UHFFFAOYSA-N
XLogP7.04
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 58396676) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)n1.
What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is HVOOHSDLNHTZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N4O3/c1-2-22-32-12-10-20(34-22)18-7-4-11-33-24(18)37-16-8-9-19(27)21(14-16)35-23(36)15-5-3-6-17(13-15)38-26(30,31)25(28)29/h3-14,25H,2H2,1H3,(H,35,36).
What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 546.91 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 58396676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).