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

C40H46F3N7O2 — CID 66586767

IUPAC2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H46F3N7O2/c1-48(21-22-49-19-15-44-16-20-49)28-30-8-5-9-31(23-30)39(52)47-36-12-11-34(50-17-3-2-4-18-50)26-35(36)37-25-32(13-14-45-37)38(51)46-27-29-7-6-10-33(24-29)40(41,42)43/h5-14,23-26,44H,2-4,15-22,27-28H2,1H3,(H,46,51)(H,47,52)
InChIKeyHXILPSVSJFPVHF-UHFFFAOYSA-N
MW713.85 g/mol
LogP6.28
Rot. Bonds12

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

2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586767) has the molecular formula C40H46F3N7O2 and a molecular weight of 713.85 g/mol. Its IUPAC name is 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66586767
Molecular FormulaC40H46F3N7O2
Molecular Weight713.85 g/mol
Exact Mass713.37
IUPAC Name2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C40H46F3N7O2/c1-48(21-22-49-19-15-44-16-20-49)28-30-8-5-9-31(23-30)39(52)47-36-12-11-34(50-17-3-2-4-18-50)26-35(36)37-25-32(13-14-45-37)38(51)46-27-29-7-6-10-33(24-29)40(41,42)43/h5-14,23-26,44H,2-4,15-22,27-28H2,1H3,(H,46,51)(H,47,52)
InChIKeyHXILPSVSJFPVHF-UHFFFAOYSA-N
XLogP6.28
TPSA92.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586767) is 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-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)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CN(CCN1CCNCC1)Cc1cccc(C(=O)Nc2ccc(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)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is HXILPSVSJFPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N7O2/c1-48(21-22-49-19-15-44-16-20-49)28-30-8-5-9-31(23-30)39(52)47-36-12-11-34(50-17-3-2-4-18-50)26-35(36)37-25-32(13-14-45-37)38(51)46-27-29-7-6-10-33(24-29)40(41,42)43/h5-14,23-26,44H,2-4,15-22,27-28H2,1H3,(H,46,51)(H,47,52).
What are the key properties of 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 713.85 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).