6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C38H40F3N7O3 — CID 66586764

IUPAC6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C38H40F3N7O3/c1-26(49)47-19-17-46(18-20-47)25-30-9-6-10-34(44-30)37(51)45-33-12-11-31(48-15-3-2-4-16-48)23-32(33)35-22-28(13-14-42-35)36(50)43-24-27-7-5-8-29(21-27)38(39,40)41/h5-14,21-23H,2-4,15-20,24-25H2,1H3,(H,43,50)(H,45,51)
InChIKeyLMXLAGGHBIKJAB-UHFFFAOYSA-N
MW699.78 g/mol
LogP6.00
Rot. Bonds9

About 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66586764) has the molecular formula C38H40F3N7O3 and a molecular weight of 699.78 g/mol. Its IUPAC name is 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66586764
Molecular FormulaC38H40F3N7O3
Molecular Weight699.78 g/mol
Exact Mass699.31
IUPAC Name6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C38H40F3N7O3/c1-26(49)47-19-17-46(18-20-47)25-30-9-6-10-34(44-30)37(51)45-33-12-11-31(48-15-3-2-4-16-48)23-32(33)35-22-28(13-14-42-35)36(50)43-24-27-7-5-8-29(21-27)38(39,40)41/h5-14,21-23H,2-4,15-20,24-25H2,1H3,(H,43,50)(H,45,51)
InChIKeyLMXLAGGHBIKJAB-UHFFFAOYSA-N
XLogP6.00
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66586764) is 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CC(=O)N1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1.
What is the InChIKey of 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is LMXLAGGHBIKJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N7O3/c1-26(49)47-19-17-46(18-20-47)25-30-9-6-10-34(44-30)37(51)45-33-12-11-31(48-15-3-2-4-16-48)23-32(33)35-22-28(13-14-42-35)36(50)43-24-27-7-5-8-29(21-27)38(39,40)41/h5-14,21-23H,2-4,15-20,24-25H2,1H3,(H,43,50)(H,45,51).
What are the key properties of 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 699.78 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetylpiperazin-1-yl)methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).