[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone

C27H28F4N4O3 — CID 177182996

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone (PubChem CID 177182996) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone
• PubChem CID: 177182996
• Molecular Formula: C27H28F4N4O3
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.21
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone
• SMILES: Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)[C@H]2CCOC[C@@H]2CC4)CC1
• InChI: InChI=1S/C27H28F4N4O3/c28-19-12-33-25-24(23-17-7-10-37-13-15(17)1-4-21(23)34-25)22(19)14-5-8-35(9-6-14)26(36)18-3-2-16(11-20(18)32)38-27(29,30)31/h2-3,11-12,14-15,17H,1,4-10,13,32H2,(H,33,34)/t15-,17-/m0/s1
• InChIKey: BZMHKTDIHRCYGV-RDJZCZTQSA-N
• XLogP: 5.27
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.27
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-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone (CID 177182996) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)[C@H]2CCOC[C@@H]2CC4)CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone?

The InChIKey is BZMHKTDIHRCYGV-RDJZCZTQSA-N. The full InChI is InChI=1S/C27H28F4N4O3/c28-19-12-33-25-24(23-17-7-10-37-13-15(17)1-4-21(23)34-25)22(19)14-5-8-35(9-6-14)26(36)18-3-2-16(11-20(18)32)38-27(29,30)31/h2-3,11-12,14-15,17H,1,4-10,13,32H2,(H,33,34)/t15-,17-/m0/s1.

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone has a molecular weight of 532.54 g/mol, XLogP of 5.27, 3 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-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).