4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide

C32H35F3N4O2 — CID 86567008

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(OC(C)(C)C)c1
InChIInChI=1S/C32H35F3N4O2/c1-22-6-8-25(17-24(22)9-7-23-16-28(20-36-19-23)41-31(2,3)4)30(40)37-27-11-10-26(29(18-27)32(33,34)35)21-39-14-12-38(5)13-15-39/h6,8,10-11,16-20H,12-15,21H2,1-5H3,(H,37,40)
InChIKeyDOPWORVUEAZZON-UHFFFAOYSA-N
MW564.65 g/mol
LogP5.99
Rot. Bonds5

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide (PubChem CID 86567008) has the molecular formula C32H35F3N4O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide
PubChem CID86567008
Molecular FormulaC32H35F3N4O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(OC(C)(C)C)c1
InChIInChI=1S/C32H35F3N4O2/c1-22-6-8-25(17-24(22)9-7-23-16-28(20-36-19-23)41-31(2,3)4)30(40)37-27-11-10-26(29(18-27)32(33,34)35)21-39-14-12-38(5)13-15-39/h6,8,10-11,16-20H,12-15,21H2,1-5H3,(H,37,40)
InChIKeyDOPWORVUEAZZON-UHFFFAOYSA-N
XLogP5.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide (CID 86567008) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(OC(C)(C)C)c1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide?
The InChIKey is DOPWORVUEAZZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c1-22-6-8-25(17-24(22)9-7-23-16-28(20-36-19-23)41-31(2,3)4)30(40)37-27-11-10-26(29(18-27)32(33,34)35)21-39-14-12-38(5)13-15-39/h6,8,10-11,16-20H,12-15,21H2,1-5H3,(H,37,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide has a molecular weight of 564.65 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 86567008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).