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

C22H15ClF3N5O2 — CID 23649381

IUPAC4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF3N5O2/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26/h2-12H,1H3,(H,30,32)
InChIKeyGRFIKYUGUAEHLZ-UHFFFAOYSA-N
MW473.84 g/mol
LogP5.59
Rot. Bonds5

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

4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 23649381) has the molecular formula C22H15ClF3N5O2 and a molecular weight of 473.84 g/mol. Its IUPAC name is 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID23649381
Molecular FormulaC22H15ClF3N5O2
Molecular Weight473.84 g/mol
Exact Mass473.09
IUPAC Name4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF3N5O2/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26/h2-12H,1H3,(H,30,32)
InChIKeyGRFIKYUGUAEHLZ-UHFFFAOYSA-N
XLogP5.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 23649381) is 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GRFIKYUGUAEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26/h2-12H,1H3,(H,30,32).
What are the key properties of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 473.84 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23649381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).