4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide

C32H36F3N5O3 — CID 134131677

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C32H36F3N5O3/c1-22-5-8-27(17-29(22)43-21-23-9-11-40(19-23)31(42)25-4-3-10-36-18-25)37-30(41)24-6-7-26(28(16-24)32(33,34)35)20-39-14-12-38(2)13-15-39/h3-8,10,16-18,23H,9,11-15,19-21H2,1-2H3,(H,37,41)
InChIKeyFEZMKPBBWLJEPE-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.95
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134131677) 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)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID134131677
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)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CCN(C(=O)c2cccnc2)C1
InChIInChI=1S/C32H36F3N5O3/c1-22-5-8-27(17-29(22)43-21-23-9-11-40(19-23)31(42)25-4-3-10-36-18-25)37-30(41)24-6-7-26(28(16-24)32(33,34)35)20-39-14-12-38(2)13-15-39/h3-8,10,16-18,23H,9,11-15,19-21H2,1-2H3,(H,37,41)
InChIKeyFEZMKPBBWLJEPE-UHFFFAOYSA-N
XLogP4.95
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.95
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)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide (CID 134131677) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CCN(C(=O)c2cccnc2)C1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FEZMKPBBWLJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-22-5-8-27(17-29(22)43-21-23-9-11-40(19-23)31(42)25-4-3-10-36-18-25)37-30(41)24-6-7-26(28(16-24)32(33,34)35)20-39-14-12-38(2)13-15-39/h3-8,10,16-18,23H,9,11-15,19-21H2,1-2H3,(H,37,41).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 595.67 g/mol, XLogP of 4.95, 8 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)pyrrolidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134131677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).