N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

C25H18F3N3O — CID 154632632

IUPACN-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESFC(F)(F)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C25H18F3N3O/c26-25(27,28)17-8-10-18(11-9-17)32-19-5-3-4-16(12-19)14-29-24-13-21-20-6-1-2-7-22(20)31-23(21)15-30-24/h1-13,15,31H,14H2,(H,29,30)
InChIKeyYZHWDGWYNIIIOA-UHFFFAOYSA-N
MW433.43 g/mol
LogP7.14
Rot. Bonds5

About N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632632) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632632
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC NameN-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESFC(F)(F)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C25H18F3N3O/c26-25(27,28)17-8-10-18(11-9-17)32-19-5-3-4-16(12-19)14-29-24-13-21-20-6-1-2-7-22(20)31-23(21)15-30-24/h1-13,15,31H,14H2,(H,29,30)
InChIKeyYZHWDGWYNIIIOA-UHFFFAOYSA-N
XLogP7.14
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 154632632) is N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is FC(F)(F)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1.
What is the InChIKey of N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is YZHWDGWYNIIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c26-25(27,28)17-8-10-18(11-9-17)32-19-5-3-4-16(12-19)14-29-24-13-21-20-6-1-2-7-22(20)31-23(21)15-30-24/h1-13,15,31H,14H2,(H,29,30).
What are the key properties of N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 433.43 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).