[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone

C26H28F4N4O3 — CID 177182940

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone (PubChem CID 177182940) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
• PubChem CID: 177182940
• Molecular Formula: C26H28F4N4O3
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.21
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
• SMILES: CO[C@@H]1CCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c3c2CC1
• InChI: InChI=1S/C26H28F4N4O3/c1-36-15-2-6-18-21(7-4-15)33-24-23(18)22(19(27)13-32-24)14-8-10-34(11-9-14)25(35)17-5-3-16(12-20(17)31)37-26(28,29)30/h3,5,12-15H,2,4,6-11,31H2,1H3,(H,32,33)/t15-/m0/s1
• InChIKey: LPLZYWFBGFURRM-HNNXBMFYSA-N
• XLogP: 5.10
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone (CID 177182940) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone is CO[C@@H]1CCc2[nH]c3ncc(F)c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c3c2CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone?

The InChIKey is LPLZYWFBGFURRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-36-15-2-6-18-21(7-4-15)33-24-23(18)22(19(27)13-32-24)14-8-10-34(11-9-14)25(35)17-5-3-16(12-20(17)31)37-26(28,29)30/h3,5,12-15H,2,4,6-11,31H2,1H3,(H,32,33)/t15-/m0/s1.

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone has a molecular weight of 520.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).