N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine

C29H23F3N6 — CID 118372486

IUPACN,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine
SMILESCN(C)Cc1cn(-c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)nn1
InChIInChI=1S/C29H23F3N6/c1-36(2)17-22-18-37(35-33-22)23-10-12-24(13-11-23)38-27(16-28(34-38)29(30,31)32)21-9-14-26-20(15-21)8-7-19-5-3-4-6-25(19)26/h3-16,18H,17H2,1-2H3
InChIKeyYBEFHPNOLKVITJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP6.51
Rot. Bonds5

About N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine

N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine (PubChem CID 118372486) has the molecular formula C29H23F3N6 and a molecular weight of 512.54 g/mol. Its IUPAC name is N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine
PubChem CID118372486
Molecular FormulaC29H23F3N6
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC NameN,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine
SMILESCN(C)Cc1cn(-c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)nn1
InChIInChI=1S/C29H23F3N6/c1-36(2)17-22-18-37(35-33-22)23-10-12-24(13-11-23)38-27(16-28(34-38)29(30,31)32)21-9-14-26-20(15-21)8-7-19-5-3-4-6-25(19)26/h3-16,18H,17H2,1-2H3
InChIKeyYBEFHPNOLKVITJ-UHFFFAOYSA-N
XLogP6.51
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine (CID 118372486) is N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine is CN(C)Cc1cn(-c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)nn1.
What is the InChIKey of N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine?
The InChIKey is YBEFHPNOLKVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6/c1-36(2)17-22-18-37(35-33-22)23-10-12-24(13-11-23)38-27(16-28(34-38)29(30,31)32)21-9-14-26-20(15-21)8-7-19-5-3-4-6-25(19)26/h3-16,18H,17H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine?
N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine has a molecular weight of 512.54 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]methanamine is sourced from PubChem (CID 118372486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).