N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

C30H34F3N5O2 — CID 167116240

IUPACN-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C(=C\N=C(/C)Nc1ccc(C2=CCCN(C3COC3)CC2)cn1)C(F)(F)F)N1OCCC1c1ccccc1
InChIInChI=1S/C30H34F3N5O2/c1-21(38-28(13-16-40-38)24-7-4-3-5-8-24)27(30(31,32)33)18-34-22(2)36-29-11-10-25(17-35-29)23-9-6-14-37(15-12-23)26-19-39-20-26/h3-5,7-11,17-18,26,28H,1,6,12-16,19-20H2,2H3,(H,34,35,36)/b27-18+
InChIKeyXNSVPVXJLUOXMW-OVVQPSECSA-N
MW553.63 g/mol
LogP6.13
Rot. Bonds7

About N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide

N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (PubChem CID 167116240) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
PubChem CID167116240
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC NameN-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide
SMILESC=C(/C(=C\N=C(/C)Nc1ccc(C2=CCCN(C3COC3)CC2)cn1)C(F)(F)F)N1OCCC1c1ccccc1
InChIInChI=1S/C30H34F3N5O2/c1-21(38-28(13-16-40-38)24-7-4-3-5-8-24)27(30(31,32)33)18-34-22(2)36-29-11-10-25(17-35-29)23-9-6-14-37(15-12-23)26-19-39-20-26/h3-5,7-11,17-18,26,28H,1,6,12-16,19-20H2,2H3,(H,34,35,36)/b27-18+
InChIKeyXNSVPVXJLUOXMW-OVVQPSECSA-N
XLogP6.13
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide (CID 167116240) is N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is C=C(/C(=C\N=C(/C)Nc1ccc(C2=CCCN(C3COC3)CC2)cn1)C(F)(F)F)N1OCCC1c1ccccc1.
What is the InChIKey of N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
The InChIKey is XNSVPVXJLUOXMW-OVVQPSECSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-21(38-28(13-16-40-38)24-7-4-3-5-8-24)27(30(31,32)33)18-34-22(2)36-29-11-10-25(17-35-29)23-9-6-14-37(15-12-23)26-19-39-20-26/h3-5,7-11,17-18,26,28H,1,6,12-16,19-20H2,2H3,(H,34,35,36)/b27-18+.
What are the key properties of N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide?
N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide has a molecular weight of 553.63 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(oxetan-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]-2-pyridinyl]-N'-[(1E)-3-(3-phenyl-1,2-oxazolidin-2-yl)-2-(trifluoromethyl)buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 167116240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).