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

C26H29F3N4O3 — CID 91800532

IUPAC2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(CCc1ccccc1)NC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O.C2HF3O2/c1-20(13-14-21-9-3-2-4-10-21)27-24(29)19-28(17-22-11-5-7-15-25-22)18-23-12-6-8-16-26-23;3-2(4,5)1(6)7/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,27,29);(H,6,7)
InChIKeyRSWYXIPPRCQEBS-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.25
Rot. Bonds10

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

2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 91800532) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID91800532
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(CCc1ccccc1)NC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O.C2HF3O2/c1-20(13-14-21-9-3-2-4-10-21)27-24(29)19-28(17-22-11-5-7-15-25-22)18-23-12-6-8-16-26-23;3-2(4,5)1(6)7/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,27,29);(H,6,7)
InChIKeyRSWYXIPPRCQEBS-UHFFFAOYSA-N
XLogP4.25
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid (CID 91800532) is 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid is CC(CCc1ccccc1)NC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RSWYXIPPRCQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.C2HF3O2/c1-20(13-14-21-9-3-2-4-10-21)27-24(29)19-28(17-22-11-5-7-15-25-22)18-23-12-6-8-16-26-23;3-2(4,5)1(6)7/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,27,29);(H,6,7).
What are the key properties of 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid?
2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.54 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pyridin-2-ylmethyl)amino]-N-(4-phenylbutan-2-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).