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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Related Compounds

N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-3-(trifluoromethyl)benzamide
CID 57505528
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 141482481
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 141482493
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]oxy]ethyl]benzamide
CID 145950891
N-{3-[(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
CID 57386062
N-(3-((6-amino-5-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 71473852
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203278
4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203279
N-(3-((6-amino-5-(1-(3-methylbenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721832
N-(3-((6-amino-5-(1-(3-chlorobenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721834
methyl 3-((4-(4-(3-acrylamidophenoxy)-6-aminopyrimidin-5-yl)-1H-pyrazol-1-yl)methyl)benzoate
CID 86721845

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).