N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine

C30H28F3N7 — CID 22346611

IUPACN-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(C3CCNCC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H28F3N7/c1-19(20-6-3-2-4-7-20)37-25-17-23(12-15-35-25)27-26(22-8-5-9-24(16-22)30(31,32)33)29-39-36-18-40(29)28(38-27)21-10-13-34-14-11-21/h2-9,12,15-19,21,34H,10-11,13-14H2,1H3,(H,35,37)
InChIKeyVJTOZNMVLILXEC-UHFFFAOYSA-N
MW543.60 g/mol
LogP6.51
Rot. Bonds6

About N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine

N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine (PubChem CID 22346611) has the molecular formula C30H28F3N7 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine
PubChem CID22346611
Molecular FormulaC30H28F3N7
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC NameN-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(C3CCNCC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H28F3N7/c1-19(20-6-3-2-4-7-20)37-25-17-23(12-15-35-25)27-26(22-8-5-9-24(16-22)30(31,32)33)29-39-36-18-40(29)28(38-27)21-10-13-34-14-11-21/h2-9,12,15-19,21,34H,10-11,13-14H2,1H3,(H,35,37)
InChIKeyVJTOZNMVLILXEC-UHFFFAOYSA-N
XLogP6.51
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine (CID 22346611) is N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine is CC(Nc1cc(-c2nc(C3CCNCC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine?
The InChIKey is VJTOZNMVLILXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7/c1-19(20-6-3-2-4-7-20)37-25-17-23(12-15-35-25)27-26(22-8-5-9-24(16-22)30(31,32)33)29-39-36-18-40(29)28(38-27)21-10-13-34-14-11-21/h2-9,12,15-19,21,34H,10-11,13-14H2,1H3,(H,35,37).
What are the key properties of N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine?
N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine has a molecular weight of 543.60 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-[5-piperidin-4-yl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]pyridin-2-amine is sourced from PubChem (CID 22346611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).