4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid

C26H20F3NO4 — CID 57399661

IUPAC4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
InChIKeyKJOLQGVJRKMIIO-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.71
Rot. Bonds4

About 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 57399661) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID57399661
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
InChIKeyKJOLQGVJRKMIIO-UHFFFAOYSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid (CID 57399661) is 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3ccc(C(F)(F)F)cc3CC4)CC2)cc1.
What is the InChIKey of 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is KJOLQGVJRKMIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)19-10-11-21-17(14-19)5-4-15-2-1-3-20(22(15)34-21)23(31)30-25(12-13-25)18-8-6-16(7-9-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33).
What are the key properties of 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 467.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 57399661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).