N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine

C22H18F3N5 — CID 167754824

IUPACN,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine
SMILESCN(C)c1ccc(-c2nc(Cc3cc(F)c(F)cc3F)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C22H18F3N5/c1-29(2)20-9-8-14(13-26-20)22-27-21(30(28-22)16-6-4-3-5-7-16)11-15-10-18(24)19(25)12-17(15)23/h3-10,12-13H,11H2,1-2H3
InChIKeyLDSICZMNUGHOMX-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.40
Rot. Bonds5

About N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine

N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine (PubChem CID 167754824) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine
PubChem CID167754824
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC NameN,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine
SMILESCN(C)c1ccc(-c2nc(Cc3cc(F)c(F)cc3F)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C22H18F3N5/c1-29(2)20-9-8-14(13-26-20)22-27-21(30(28-22)16-6-4-3-5-7-16)11-15-10-18(24)19(25)12-17(15)23/h3-10,12-13H,11H2,1-2H3
InChIKeyLDSICZMNUGHOMX-UHFFFAOYSA-N
XLogP4.40
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine?
The IUPAC name of N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine (CID 167754824) is N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine?
The canonical SMILES for N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine is CN(C)c1ccc(-c2nc(Cc3cc(F)c(F)cc3F)n(-c3ccccc3)n2)cn1.
What is the InChIKey of N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine?
The InChIKey is LDSICZMNUGHOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c1-29(2)20-9-8-14(13-26-20)22-27-21(30(28-22)16-6-4-3-5-7-16)11-15-10-18(24)19(25)12-17(15)23/h3-10,12-13H,11H2,1-2H3.
What are the key properties of N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine?
N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine has a molecular weight of 409.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[1-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 167754824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).