(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H25F3N4O2 — CID 127030531

IUPAC(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)Oc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)35-17-5-3-4-16(12-17)22-14-30-25(33-22)21-13-19-18-6-1-2-7-20(18)31-24(19)23(32-21)15-8-10-34-11-9-15/h1-7,12,14-15,21,23,31-32H,8-11,13H2,(H,30,33)/t21-,23-/m1/s1
InChIKeyPORAWELIIZSLJF-FYYLOGMGSA-N
MW482.51 g/mol
LogP5.81
Rot. Bonds4

About (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127030531) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127030531
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFC(F)(F)Oc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)35-17-5-3-4-16(12-17)22-14-30-25(33-22)21-13-19-18-6-1-2-7-20(18)31-24(19)23(32-21)15-8-10-34-11-9-15/h1-7,12,14-15,21,23,31-32H,8-11,13H2,(H,30,33)/t21-,23-/m1/s1
InChIKeyPORAWELIIZSLJF-FYYLOGMGSA-N
XLogP5.81
TPSA74.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127030531) is (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is FC(F)(F)Oc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1.
What is the InChIKey of (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is PORAWELIIZSLJF-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c27-26(28,29)35-17-5-3-4-16(12-17)22-14-30-25(33-22)21-13-19-18-6-1-2-7-20(18)31-24(19)23(32-21)15-8-10-34-11-9-15/h1-7,12,14-15,21,23,31-32H,8-11,13H2,(H,30,33)/t21-,23-/m1/s1.
What are the key properties of (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 482.51 g/mol, XLogP of 5.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(oxan-4-yl)-3-[5-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127030531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).