4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C23H16ClF3N4O2 — CID 23649363

IUPAC4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H16ClF3N4O2/c1-31-13-15(12-29-31)21-11-18(8-9-28-21)33-17-5-3-16(4-6-17)30-22(32)14-2-7-20(24)19(10-14)23(25,26)27/h2-13H,1H3,(H,30,32)
InChIKeyOBDWFTJGUCNLCT-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.20
Rot. Bonds5

About 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 23649363) has the molecular formula C23H16ClF3N4O2 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID23649363
Molecular FormulaC23H16ClF3N4O2
Molecular Weight472.85 g/mol
Exact Mass472.09
IUPAC Name4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
InChIInChI=1S/C23H16ClF3N4O2/c1-31-13-15(12-29-31)21-11-18(8-9-28-21)33-17-5-3-16(4-6-17)30-22(32)14-2-7-20(24)19(10-14)23(25,26)27/h2-13H,1H3,(H,30,32)
InChIKeyOBDWFTJGUCNLCT-UHFFFAOYSA-N
XLogP6.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 23649363) is 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is Cn1cc(-c2cc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1.
What is the InChIKey of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OBDWFTJGUCNLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2/c1-31-13-15(12-29-31)21-11-18(8-9-28-21)33-17-5-3-16(4-6-17)30-22(32)14-2-7-20(24)19(10-14)23(25,26)27/h2-13H,1H3,(H,30,32).
What are the key properties of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 472.85 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23649363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).