(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

C25H23F3N2 — CID 91431585

IUPAC(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFc1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)c(F)c1F
InChIInChI=1S/C25H23F3N2/c26-21-11-12-22(24(28)23(21)27)29-15-19-20(16-29)25(19)30(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-12,19-20,25H,13-16H2/t19-,20?,25?/m0/s1
InChIKeyHXPHXYPVVGEFLN-IXCHTMLJSA-N
MW408.47 g/mol
LogP5.24
Rot. Bonds6

About (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 91431585) has the molecular formula C25H23F3N2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID91431585
Molecular FormulaC25H23F3N2
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESFc1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)c(F)c1F
InChIInChI=1S/C25H23F3N2/c26-21-11-12-22(24(28)23(21)27)29-15-19-20(16-29)25(19)30(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-12,19-20,25H,13-16H2/t19-,20?,25?/m0/s1
InChIKeyHXPHXYPVVGEFLN-IXCHTMLJSA-N
XLogP5.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 91431585) is (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is Fc1ccc(N2CC3C(N(Cc4ccccc4)Cc4ccccc4)[C@H]3C2)c(F)c1F.
What is the InChIKey of (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is HXPHXYPVVGEFLN-IXCHTMLJSA-N. The full InChI is InChI=1S/C25H23F3N2/c26-21-11-12-22(24(28)23(21)27)29-15-19-20(16-29)25(19)30(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-12,19-20,25H,13-16H2/t19-,20?,25?/m0/s1.
What are the key properties of (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
(5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 408.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N,N-dibenzyl-3-(2,3,4-trifluorophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 91431585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).