N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C37H35F3N6O4 — CID 44536391

IUPACN-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(CN(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C(=O)Cc2cccnc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H34N6O2.C2HF3O2/c1-26(42)40-33-8-2-5-29(17-33)25-41(35(43)18-28-6-3-15-36-19-28)24-27-9-12-32(13-10-27)34-14-11-31(23-39-34)22-38-21-30-7-4-16-37-20-30;3-2(4,5)1(6)7/h2-17,19-20,23,38H,18,21-22,24-25H2,1H3,(H,40,42);(H,6,7)
InChIKeySVHYFYQLQSLDRR-UHFFFAOYSA-N
MW684.72 g/mol
LogP6.19
Rot. Bonds12

About N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44536391) has the molecular formula C37H35F3N6O4 and a molecular weight of 684.72 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44536391
Molecular FormulaC37H35F3N6O4
Molecular Weight684.72 g/mol
Exact Mass684.27
IUPAC NameN-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1cccc(CN(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C(=O)Cc2cccnc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H34N6O2.C2HF3O2/c1-26(42)40-33-8-2-5-29(17-33)25-41(35(43)18-28-6-3-15-36-19-28)24-27-9-12-32(13-10-27)34-14-11-31(23-39-34)22-38-21-30-7-4-16-37-20-30;3-2(4,5)1(6)7/h2-17,19-20,23,38H,18,21-22,24-25H2,1H3,(H,40,42);(H,6,7)
InChIKeySVHYFYQLQSLDRR-UHFFFAOYSA-N
XLogP6.19
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 44536391) is N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1cccc(CN(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C(=O)Cc2cccnc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SVHYFYQLQSLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O2.C2HF3O2/c1-26(42)40-33-8-2-5-29(17-33)25-41(35(43)18-28-6-3-15-36-19-28)24-27-9-12-32(13-10-27)34-14-11-31(23-39-34)22-38-21-30-7-4-16-37-20-30;3-2(4,5)1(6)7/h2-17,19-20,23,38H,18,21-22,24-25H2,1H3,(H,40,42);(H,6,7).
What are the key properties of N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 684.72 g/mol, XLogP of 6.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).