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

C25H20F3NO4 — CID 57392712

IUPAC4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
InChIKeyFZDUOAZRUHOKLU-AWEZNQCLSA-N
MW455.43 g/mol
LogP5.79
Rot. Bonds4

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

4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid (PubChem CID 57392712) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid
PubChem CID57392712
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
InChIKeyFZDUOAZRUHOKLU-AWEZNQCLSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid (CID 57392712) is 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cccc2c1Oc1cc(C(F)(F)F)ccc1CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FZDUOAZRUHOKLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-14(15-5-9-18(10-6-15)24(31)32)29-23(30)20-4-2-3-17-8-7-16-11-12-19(25(26,27)28)13-21(16)33-22(17)20/h2-6,9-14H,7-8H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 455.43 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 57392712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).