1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C31H24F3N5O3 — CID 155735207

About 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 155735207) has the molecular formula C31H24F3N5O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 155735207
• Molecular Formula: C31H24F3N5O3
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.18
• IUPAC Name: 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(CC(F)(F)F)c5)ccc34)cc2)CC1
• InChI: InChI=1S/C31H24F3N5O3/c32-31(33,34)19-39-18-21(17-36-39)20-6-11-25-26(16-20)35-15-12-27(25)42-24-9-7-23(8-10-24)38-29(41)30(13-14-30)28(40)37-22-4-2-1-3-5-22/h1-12,15-18H,13-14,19H2,(H,37,40)(H,38,41)
• InChIKey: NJHYFPGOFJBNQE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 155735207) is 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccccc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cnn(CC(F)(F)F)c5)ccc34)cc2)CC1.

What is the InChIKey of 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is NJHYFPGOFJBNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N5O3/c32-31(33,34)19-39-18-21(17-36-39)20-6-11-25-26(16-20)35-15-12-27(25)42-24-9-7-23(8-10-24)38-29(41)30(13-14-30)28(40)37-22-4-2-1-3-5-22/h1-12,15-18H,13-14,19H2,(H,37,40)(H,38,41).

What are the key properties of 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 571.56 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-phenyl-1-N'-[4-[7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155735207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).