4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid

C26H20F3NO4 — CID 57396195

IUPAC4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
InChIKeyZZWKLNCVLKMDID-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.71
Rot. Bonds4

About 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 57396195) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID57396195
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)24(32)33/h1-3,6-11,14H,4-5,12-13H2,(H,30,31)(H,32,33)
InChIKeyZZWKLNCVLKMDID-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

Analyze 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid with MolForge

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Related Compounds

N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 121383640
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
N-[1-(4-fluorophenyl)cyclobutyl]-4-(trifluoromethyl)benzamide
CID 110445857
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
4-[[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]methyl]benzoic acid
CID 122019974
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773076
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
methyl 4-[1-[[2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclopropyl]benzoate
CID 157022013
2,4,5-trimethoxy-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
CID 166186485

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid (CID 57396195) is 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cccc4c3Oc3cc(C(F)(F)F)ccc3CC4)CC2)cc1.
What is the InChIKey of 4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is ZZWKLNCVLKMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)19-11-6-15-4-5-16-2-1-3-20(22(16)34-21(15)14-19)23(31)30-25(12-13-25)18-9-7-17(8-10-18)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-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[2-(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-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 57396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).