N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C40H41F3N6O3 — CID 44536221

IUPACN-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccnc1)N(Cc1ccc(-c2ccc(CNCc3cccnc3)cn2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H40N6O.C2HF3O2/c45-38(22-32-8-4-18-39-23-32)44(36-16-20-43(21-17-36)28-30-6-2-1-3-7-30)29-31-10-13-35(14-11-31)37-15-12-34(27-42-37)26-41-25-33-9-5-19-40-24-33;3-2(4,5)1(6)7/h1-15,18-19,23-24,27,36,41H,16-17,20-22,25-26,28-29H2;(H,6,7)
InChIKeyBZWZMYXSWLLTSD-UHFFFAOYSA-N
MW710.80 g/mol
LogP6.70
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44536221) has the molecular formula C40H41F3N6O3 and a molecular weight of 710.80 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44536221
Molecular FormulaC40H41F3N6O3
Molecular Weight710.80 g/mol
Exact Mass710.32
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cccnc1)N(Cc1ccc(-c2ccc(CNCc3cccnc3)cn2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H40N6O.C2HF3O2/c45-38(22-32-8-4-18-39-23-32)44(36-16-20-43(21-17-36)28-30-6-2-1-3-7-30)29-31-10-13-35(14-11-31)37-15-12-34(27-42-37)26-41-25-33-9-5-19-40-24-33;3-2(4,5)1(6)7/h1-15,18-19,23-24,27,36,41H,16-17,20-22,25-26,28-29H2;(H,6,7)
InChIKeyBZWZMYXSWLLTSD-UHFFFAOYSA-N
XLogP6.70
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 44536221) is N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is O=C(Cc1cccnc1)N(Cc1ccc(-c2ccc(CNCc3cccnc3)cn2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BZWZMYXSWLLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O.C2HF3O2/c45-38(22-32-8-4-18-39-23-32)44(36-16-20-43(21-17-36)28-30-6-2-1-3-7-30)29-31-10-13-35(14-11-31)37-15-12-34(27-42-37)26-41-25-33-9-5-19-40-24-33;3-2(4,5)1(6)7/h1-15,18-19,23-24,27,36,41H,16-17,20-22,25-26,28-29H2;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-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 710.80 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-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 44536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).