2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide

C29H33F3N6O2 — CID 127052321

IUPAC2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H33F3N6O2/c1-19(2)28(40)37-26-10-6-21(16-35-26)20-3-7-23(8-4-20)34-17-27(39)36-24-9-5-22(25(15-24)29(30,31)32)18-38-13-11-33-12-14-38/h3-10,15-16,19,33-34H,11-14,17-18H2,1-2H3,(H,36,39)(H,35,37,40)
InChIKeyLLDMEDJNOJVTEE-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.82
Rot. Bonds9

About 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide

2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide (PubChem CID 127052321) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide
PubChem CID127052321
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C29H33F3N6O2/c1-19(2)28(40)37-26-10-6-21(16-35-26)20-3-7-23(8-4-20)34-17-27(39)36-24-9-5-22(25(15-24)29(30,31)32)18-38-13-11-33-12-14-38/h3-10,15-16,19,33-34H,11-14,17-18H2,1-2H3,(H,36,39)(H,35,37,40)
InChIKeyLLDMEDJNOJVTEE-UHFFFAOYSA-N
XLogP4.82
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide?
The IUPAC name of 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide (CID 127052321) is 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide is CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide?
The InChIKey is LLDMEDJNOJVTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-19(2)28(40)37-26-10-6-21(16-35-26)20-3-7-23(8-4-20)34-17-27(39)36-24-9-5-22(25(15-24)29(30,31)32)18-38-13-11-33-12-14-38/h3-10,15-16,19,33-34H,11-14,17-18H2,1-2H3,(H,36,39)(H,35,37,40).
What are the key properties of 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide?
2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide has a molecular weight of 554.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[4-[[2-oxo-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 127052321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).