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

C38H30ClF3N8O3 — CID 160612400

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

4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (PubChem CID 160612400) has the molecular formula C38H30ClF3N8O3 and a molecular weight of 739.16 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
• PubChem CID: 160612400
• Molecular Formula: C38H30ClF3N8O3
• Molecular Weight: 739.16 g/mol
• Exact Mass: 738.21
• IUPAC Name: 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
• SMILES: Cn1cc(-c2cc(Oc3ccc(N)cc3)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
• InChI: InChI=1S/C23H16ClF3N4O2.C15H14N4O/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;1-19-10-11(9-18-19)15-8-14(6-7-17-15)20-13-4-2-12(16)3-5-13/h2-13H,1H3,(H,30,32);2-10H,16H2,1H3
• InChIKey: RFQTXILQFZWOKH-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.16
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The IUPAC name of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (CID 160612400) is 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

What is the SMILES notation for 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The canonical SMILES for 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is Cn1cc(-c2cc(Oc3ccc(N)cc3)ccn2)cn1.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;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The InChIKey is RFQTXILQFZWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2.C15H14N4O/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;1-19-10-11(9-18-19)15-8-14(6-7-17-15)20-13-4-2-12(16)3-5-13/h2-13H,1H3,(H,30,32);2-10H,16H2,1H3.

What are the key properties of 4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

4-chloro-N-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline has a molecular weight of 739.16 g/mol, XLogP of 9.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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;4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 160612400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).