4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C25H21F3N4O2 — CID 42689129

IUPAC4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)17-6-5-7-18(16-17)29-24(33)32-14-12-31(13-15-32)23-19-8-1-3-10-21(19)34-22-11-4-2-9-20(22)30-23/h1-11,16H,12-15H2,(H,29,33)
InChIKeyNRHBWZVFTXIJJD-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.74
Rot. Bonds1

About 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42689129) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42689129
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)17-6-5-7-18(16-17)29-24(33)32-14-12-31(13-15-32)23-19-8-1-3-10-21(19)34-22-11-4-2-9-20(22)30-23/h1-11,16H,12-15H2,(H,29,33)
InChIKeyNRHBWZVFTXIJJD-UHFFFAOYSA-N
XLogP5.74
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 46335377
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42689129) is 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is NRHBWZVFTXIJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-25(27,28)17-6-5-7-18(16-17)29-24(33)32-14-12-31(13-15-32)23-19-8-1-3-10-21(19)34-22-11-4-2-9-20(22)30-23/h1-11,16H,12-15H2,(H,29,33).
What are the key properties of 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42689129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).