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

C32H34F3N5O — CID 86567077

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCCC2)c1
InChIInChI=1S/C32H34F3N5O/c1-23-5-7-26(18-25(23)8-6-24-17-29(21-36-20-24)40-11-3-4-12-40)31(41)37-28-10-9-27(30(19-28)32(33,34)35)22-39-15-13-38(2)14-16-39/h5,7,9-10,17-21H,3-4,11-16,22H2,1-2H3,(H,37,41)
InChIKeyZPQSSPCMDWEATE-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.41
Rot. Bonds5

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide (PubChem CID 86567077) has the molecular formula C32H34F3N5O and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide
PubChem CID86567077
Molecular FormulaC32H34F3N5O
Molecular Weight561.65 g/mol
Exact Mass561.27
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCCC2)c1
InChIInChI=1S/C32H34F3N5O/c1-23-5-7-26(18-25(23)8-6-24-17-29(21-36-20-24)40-11-3-4-12-40)31(41)37-28-10-9-27(30(19-28)32(33,34)35)22-39-15-13-38(2)14-16-39/h5,7,9-10,17-21H,3-4,11-16,22H2,1-2H3,(H,37,41)
InChIKeyZPQSSPCMDWEATE-UHFFFAOYSA-N
XLogP5.41
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.41
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-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide (CID 86567077) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCCC2)c1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide?
The InChIKey is ZPQSSPCMDWEATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O/c1-23-5-7-26(18-25(23)8-6-24-17-29(21-36-20-24)40-11-3-4-12-40)31(41)37-28-10-9-27(30(19-28)32(33,34)35)22-39-15-13-38(2)14-16-39/h5,7,9-10,17-21H,3-4,11-16,22H2,1-2H3,(H,37,41).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide has a molecular weight of 561.65 g/mol, XLogP of 5.41, 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-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 86567077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).