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

C33H37F3N6O — CID 86567079

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIInChI=1S/C33H37F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22H,10-17,23H2,1-3H3,(H,38,43)
InChIKeyMXCIAIOVWVMWIF-UHFFFAOYSA-N
MW590.69 g/mol
LogP4.56
Rot. Bonds5

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 86567079) has the molecular formula C33H37F3N6O and a molecular weight of 590.69 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
PubChem CID86567079
Molecular FormulaC33H37F3N6O
Molecular Weight590.69 g/mol
Exact Mass590.30
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIInChI=1S/C33H37F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22H,10-17,23H2,1-3H3,(H,38,43)
InChIKeyMXCIAIOVWVMWIF-UHFFFAOYSA-N
XLogP4.56
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N-(2-aminophenyl)-4-(3-fluoro-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}pyridin-2-yl)benzamide
CID 11590444
N-methyl-5-(2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)ethynyl)picolinamide
CID 11669282
n-(2-Aminophenyl)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-3-fluoropyridin-2-yl}benzamide
CID 11683474
4-methyl-3-(2-(quinoxalin-2-yl)ethynyl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109024
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide
CID 118057665
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]benzamide
CID 118057678
N-[4-[2-(1-adamantyl)ethynyl]phenyl]-4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]benzamide
CID 118714449
4-Chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(morpholin-4-yl)pyridin-3-yl]ethynyl]benzamide
CID 123752658
5-{[3-(Dimethylamino)benzoyl]amino}-2-methyl-n-pyridin-3-ylbenzamide
CID 44571803
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109017

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide (CID 86567079) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide?
The InChIKey is MXCIAIOVWVMWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O/c1-24-4-6-27(19-26(24)7-5-25-18-30(22-37-21-25)42-16-12-40(3)13-17-42)32(43)38-29-9-8-28(31(20-29)33(34,35)36)23-41-14-10-39(2)11-15-41/h4,6,8-9,18-22H,10-17,23H2,1-3H3,(H,38,43).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 590.69 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 86567079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).