(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C23H25F3N2O2 — CID 66960320

IUPAC(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(OC(F)(F)F)cc1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C23H25F3N2O2/c24-23(25,26)30-16-6-4-15(5-7-16)28-20-12-14-11-19-17-3-1-2-8-22(17,9-10-27-19)18(14)13-21(20)29/h4-7,12-13,17,19,27-29H,1-3,8-11H2/t17-,19+,22+/m0/s1
InChIKeyRWAFPVXHDCOLBO-LRXVAGHRSA-N
MW418.46 g/mol
LogP5.38
Rot. Bonds3

About (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 66960320) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID66960320
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(OC(F)(F)F)cc1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C23H25F3N2O2/c24-23(25,26)30-16-6-4-15(5-7-16)28-20-12-14-11-19-17-3-1-2-8-22(17,9-10-27-19)18(14)13-21(20)29/h4-7,12-13,17,19,27-29H,1-3,8-11H2/t17-,19+,22+/m0/s1
InChIKeyRWAFPVXHDCOLBO-LRXVAGHRSA-N
XLogP5.38
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 66960320) is (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1cc2c(cc1Nc1ccc(OC(F)(F)F)cc1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is RWAFPVXHDCOLBO-LRXVAGHRSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c24-23(25,26)30-16-6-4-15(5-7-16)28-20-12-14-11-19-17-3-1-2-8-22(17,9-10-27-19)18(14)13-21(20)29/h4-7,12-13,17,19,27-29H,1-3,8-11H2/t17-,19+,22+/m0/s1.
What are the key properties of (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 418.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 66960320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).