4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C32H36F3N5O3 — CID 121232411

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
InChIKeyCBLZTDLZCXMNCE-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.09
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 121232411) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID121232411
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41)
InChIKeyCBLZTDLZCXMNCE-UHFFFAOYSA-N
XLogP5.09
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 121232411) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CBLZTDLZCXMNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-22-5-8-26(19-29(22)43-27-9-12-40(13-10-27)31(42)24-4-3-11-36-20-24)37-30(41)23-6-7-25(28(18-23)32(33,34)35)21-39-16-14-38(2)15-17-39/h3-8,11,18-20,27H,9-10,12-17,21H2,1-2H3,(H,37,41).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 595.67 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 121232411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).