2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

C26H26F3N7O3 — CID 91800538

IUPAC2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N7O.C2HF3O2/c1-19-23(29-31(28-19)22-11-3-2-4-12-22)15-27-24(32)18-30(16-20-9-5-7-13-25-20)17-21-10-6-8-14-26-21;3-2(4,5)1(6)7/h2-14H,15-18H2,1H3,(H,27,32);(H,6,7)
InChIKeyFFUQTWQTVONOFI-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.32
Rot. Bonds9

About 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 91800538) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID91800538
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N7O.C2HF3O2/c1-19-23(29-31(28-19)22-11-3-2-4-12-22)15-27-24(32)18-30(16-20-9-5-7-13-25-20)17-21-10-6-8-14-26-21;3-2(4,5)1(6)7/h2-14H,15-18H2,1H3,(H,27,32);(H,6,7)
InChIKeyFFUQTWQTVONOFI-UHFFFAOYSA-N
XLogP3.32
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (CID 91800538) is 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FFUQTWQTVONOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.C2HF3O2/c1-19-23(29-31(28-19)22-11-3-2-4-12-22)15-27-24(32)18-30(16-20-9-5-7-13-25-20)17-21-10-6-8-14-26-21;3-2(4,5)1(6)7/h2-14H,15-18H2,1H3,(H,27,32);(H,6,7).
What are the key properties of 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pyridin-2-ylmethyl)amino]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).