6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C23H22F3N3O3 — CID 134807176

IUPAC6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccccc1CN1CCc2nc(C(=O)Nc3cccc(C(F)(F)F)c3)oc2CC1
InChIInChI=1S/C23H22F3N3O3/c1-31-19-8-3-2-5-15(19)14-29-11-9-18-20(10-12-29)32-22(28-18)21(30)27-17-7-4-6-16(13-17)23(24,25)26/h2-8,13H,9-12,14H2,1H3,(H,27,30)
InChIKeyVVVPYNGQTFXEKM-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.56
Rot. Bonds5

About 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807176) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807176
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccccc1CN1CCc2nc(C(=O)Nc3cccc(C(F)(F)F)c3)oc2CC1
InChIInChI=1S/C23H22F3N3O3/c1-31-19-8-3-2-5-15(19)14-29-11-9-18-20(10-12-29)32-22(28-18)21(30)27-17-7-4-6-16(13-17)23(24,25)26/h2-8,13H,9-12,14H2,1H3,(H,27,30)
InChIKeyVVVPYNGQTFXEKM-UHFFFAOYSA-N
XLogP4.56
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807194
6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806208
2-[(2-methoxyphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998373
N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807442
2-[[(2-methoxybenzoyl)amino]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90012211
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 20922834
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
2-methoxy-N-[3-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]benzamide
CID 4684067
3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807176) is 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is COc1ccccc1CN1CCc2nc(C(=O)Nc3cccc(C(F)(F)F)c3)oc2CC1.
What is the InChIKey of 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is VVVPYNGQTFXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-19-8-3-2-5-15(19)14-29-11-9-18-20(10-12-29)32-22(28-18)21(30)27-17-7-4-6-16(13-17)23(24,25)26/h2-8,13H,9-12,14H2,1H3,(H,27,30).
What are the key properties of 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).