2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone

C32H28F6N2O2 — CID 101028022

IUPAC2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone
SMILESCc1c(C)c2c(C)c(C)c1CN(C(=O)C(F)(F)F)Cc1c3ccccc3c(c3ccccc13)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C32H28F6N2O2/c1-17-18(2)26-14-40(30(42)32(36,37)38)16-28-23-11-7-5-9-21(23)27(22-10-6-8-12-24(22)28)15-39(29(41)31(33,34)35)13-25(17)19(3)20(26)4/h5-12H,13-16H2,1-4H3
InChIKeyQSIOCUHDXYEYSM-UHFFFAOYSA-N
MW586.58 g/mol
LogP7.72
Rot. Bonds

About 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone

2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone (PubChem CID 101028022) has the molecular formula C32H28F6N2O2 and a molecular weight of 586.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone
PubChem CID101028022
Molecular FormulaC32H28F6N2O2
Molecular Weight586.58 g/mol
Exact Mass586.21
IUPAC Name2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone
SMILESCc1c(C)c2c(C)c(C)c1CN(C(=O)C(F)(F)F)Cc1c3ccccc3c(c3ccccc13)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C32H28F6N2O2/c1-17-18(2)26-14-40(30(42)32(36,37)38)16-28-23-11-7-5-9-21(23)27(22-10-6-8-12-24(22)28)15-39(29(41)31(33,34)35)13-25(17)19(3)20(26)4/h5-12H,13-16H2,1-4H3
InChIKeyQSIOCUHDXYEYSM-UHFFFAOYSA-N
XLogP7.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone (CID 101028022) is 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone is Cc1c(C)c2c(C)c(C)c1CN(C(=O)C(F)(F)F)Cc1c3ccccc3c(c3ccccc13)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone?
The InChIKey is QSIOCUHDXYEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N2O2/c1-17-18(2)26-14-40(30(42)32(36,37)38)16-28-23-11-7-5-9-21(23)27(22-10-6-8-12-24(22)28)15-39(29(41)31(33,34)35)13-25(17)19(3)20(26)4/h5-12H,13-16H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone?
2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone has a molecular weight of 586.58 g/mol, XLogP of 7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6,7,25,26-tetramethyl-10-(2,2,2-trifluoroacetyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanone is sourced from PubChem (CID 101028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).