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

C23H25F3N2O — CID 50914197

IUPAC(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(C(F)(F)F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C23H25F3N2O/c24-23(25,26)15-4-6-16(7-5-15)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+/m1/s1
InChIKeyIMVYDKZNYGGEPH-LZNRXBQRSA-N
MW402.46 g/mol
LogP5.50
Rot. Bonds2

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

(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 50914197) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID50914197
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(C(F)(F)F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C23H25F3N2O/c24-23(25,26)15-4-6-16(7-5-15)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+/m1/s1
InChIKeyIMVYDKZNYGGEPH-LZNRXBQRSA-N
XLogP5.50
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 50914197) is (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1cc2c(cc1Nc1ccc(C(F)(F)F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13.
What is the InChIKey of (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is IMVYDKZNYGGEPH-LZNRXBQRSA-N. The full InChI is InChI=1S/C23H25F3N2O/c24-23(25,26)15-4-6-16(7-5-15)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+/m1/s1.
What are the key properties of (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 402.46 g/mol, XLogP of 5.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-[4-(trifluoromethyl)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 50914197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).