4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol

C28H26F3N5O2 — CID 147327336

IUPAC4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol
SMILESCCOc1nc2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1n[nH]c(C)c12
InChIInChI=1S/C28H26F3N5O2/c1-3-38-27-24-23(18-9-8-17(14-20(18)32-27)36-11-5-4-6-12-36)22-15(2)34-35-26(22)33-25(24)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,33,34,35)
InChIKeyDAZHPTSLEUWVPN-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.75
Rot. Bonds4

About 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol

4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol (PubChem CID 147327336) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol
PubChem CID147327336
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol
SMILESCCOc1nc2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1n[nH]c(C)c12
InChIInChI=1S/C28H26F3N5O2/c1-3-38-27-24-23(18-9-8-17(14-20(18)32-27)36-11-5-4-6-12-36)22-15(2)34-35-26(22)33-25(24)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,33,34,35)
InChIKeyDAZHPTSLEUWVPN-UHFFFAOYSA-N
XLogP6.75
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol?
The IUPAC name of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol (CID 147327336) is 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol is CCOc1nc2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1n[nH]c(C)c12.
What is the InChIKey of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol?
The InChIKey is DAZHPTSLEUWVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-3-38-27-24-23(18-9-8-17(14-20(18)32-27)36-11-5-4-6-12-36)22-15(2)34-35-26(22)33-25(24)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,33,34,35).
What are the key properties of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol?
4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol has a molecular weight of 521.54 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol is sourced from PubChem (CID 147327336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).