(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

C26H27F6NO — CID 177454793

IUPAC(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
SMILESCOc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C26H27F6NO/c1-33-8-7-24-6-4-3-5-20(24)22(33)12-16-11-19(23(34-2)14-21(16)24)15-9-17(25(27,28)29)13-18(10-15)26(30,31)32/h9-11,13-14,20,22H,3-8,12H2,1-2H3/t20-,22-,24-/m1/s1
InChIKeyQQORVRDRXWLEKZ-KIFXHHALSA-N
MW483.50 g/mol
LogP7.09
Rot. Bonds2

About (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (PubChem CID 177454793) has the molecular formula C26H27F6NO and a molecular weight of 483.50 g/mol. Its IUPAC name is (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
PubChem CID177454793
Molecular FormulaC26H27F6NO
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
SMILESCOc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H]1[C@H]3CCCC[C@]23CCN1C
InChIInChI=1S/C26H27F6NO/c1-33-8-7-24-6-4-3-5-20(24)22(33)12-16-11-19(23(34-2)14-21(16)24)15-9-17(25(27,28)29)13-18(10-15)26(30,31)32/h9-11,13-14,20,22H,3-8,12H2,1-2H3/t20-,22-,24-/m1/s1
InChIKeyQQORVRDRXWLEKZ-KIFXHHALSA-N
XLogP7.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,10S)-N-(2-fluoroethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 137359795
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
4-methoxy-17-methyl-5-(3-methylsulfonylazetidin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 175946701
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R)-17-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 121267590
(1R,9S,10S)-17-methyl-4-(2,2,2-trifluoroethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 164702559
1-[(1S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 169208823
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-1,3-dimethylurea
CID 175946704
(1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 161476389

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The IUPAC name of (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (CID 177454793) is (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.
What is the SMILES notation for (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The canonical SMILES for (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is COc1cc2c(cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H]1[C@H]3CCCC[C@]23CCN1C.
What is the InChIKey of (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
The InChIKey is QQORVRDRXWLEKZ-KIFXHHALSA-N. The full InChI is InChI=1S/C26H27F6NO/c1-33-8-7-24-6-4-3-5-20(24)22(33)12-16-11-19(23(34-2)14-21(16)24)15-9-17(25(27,28)29)13-18(10-15)26(30,31)32/h9-11,13-14,20,22H,3-8,12H2,1-2H3/t20-,22-,24-/m1/s1.
What are the key properties of (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?
(1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene has a molecular weight of 483.50 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is sourced from PubChem (CID 177454793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).