2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C40H45F3N6O2 — CID 122525121

IUPAC2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCNCC1)C(=O)c1cccc(Cc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H45F3N6O2/c1-47(21-22-48-19-15-44-16-20-48)39(51)33-9-5-7-29(24-33)23-31-11-12-35(49-17-3-2-4-18-49)27-36(31)37-26-32(13-14-45-37)38(50)46-28-30-8-6-10-34(25-30)40(41,42)43/h5-14,24-27,44H,2-4,15-23,28H2,1H3,(H,46,50)
InChIKeyYJDDVMMUUOKZCN-UHFFFAOYSA-N
MW698.83 g/mol
LogP6.26
Rot. Bonds11

About 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 122525121) has the molecular formula C40H45F3N6O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID122525121
Molecular FormulaC40H45F3N6O2
Molecular Weight698.83 g/mol
Exact Mass698.36
IUPAC Name2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCNCC1)C(=O)c1cccc(Cc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H45F3N6O2/c1-47(21-22-48-19-15-44-16-20-48)39(51)33-9-5-7-29(24-33)23-31-11-12-35(49-17-3-2-4-18-49)27-36(31)37-26-32(13-14-45-37)38(50)46-28-30-8-6-10-34(25-30)40(41,42)43/h5-14,24-27,44H,2-4,15-23,28H2,1H3,(H,46,50)
InChIKeyYJDDVMMUUOKZCN-UHFFFAOYSA-N
XLogP6.26
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 122525121) is 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CN(CCN1CCNCC1)C(=O)c1cccc(Cc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is YJDDVMMUUOKZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O2/c1-47(21-22-48-19-15-44-16-20-48)39(51)33-9-5-7-29(24-33)23-31-11-12-35(49-17-3-2-4-18-49)27-36(31)37-26-32(13-14-45-37)38(50)46-28-30-8-6-10-34(25-30)40(41,42)43/h5-14,24-27,44H,2-4,15-23,28H2,1H3,(H,46,50).
What are the key properties of 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 698.83 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[methyl(2-piperazin-1-ylethyl)carbamoyl]phenyl]methyl]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 122525121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).