4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C22H14ClF4N5O2 — CID 23649382

IUPAC4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H14ClF4N5O2/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27/h2-11H,1H3,(H,31,33)
InChIKeyIJQIRIZEUPSUMK-UHFFFAOYSA-N
MW491.83 g/mol
LogP5.73
Rot. Bonds5

About 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 23649382) has the molecular formula C22H14ClF4N5O2 and a molecular weight of 491.83 g/mol. Its IUPAC name is 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID23649382
Molecular FormulaC22H14ClF4N5O2
Molecular Weight491.83 g/mol
Exact Mass491.08
IUPAC Name4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H14ClF4N5O2/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27/h2-11H,1H3,(H,31,33)
InChIKeyIJQIRIZEUPSUMK-UHFFFAOYSA-N
XLogP5.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 23649382) is 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IJQIRIZEUPSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O2/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27/h2-11H,1H3,(H,31,33).
What are the key properties of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 491.83 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23649382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).