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

C31H34F3N5O3 — CID 134147296

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C31H34F3N5O3/c1-21-5-8-26(15-28(21)42-20-22-17-39(18-22)30(41)24-4-3-9-35-16-24)36-29(40)23-6-7-25(27(14-23)31(32,33)34)19-38-12-10-37(2)11-13-38/h3-9,14-16,22H,10-13,17-20H2,1-2H3,(H,36,40)
InChIKeyFEAKFWGIUURCKV-UHFFFAOYSA-N
MW581.64 g/mol
LogP4.56
Rot. Bonds8

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134147296) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID134147296
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C31H34F3N5O3/c1-21-5-8-26(15-28(21)42-20-22-17-39(18-22)30(41)24-4-3-9-35-16-24)36-29(40)23-6-7-25(27(14-23)31(32,33)34)19-38-12-10-37(2)11-13-38/h3-9,14-16,22H,10-13,17-20H2,1-2H3,(H,36,40)
InChIKeyFEAKFWGIUURCKV-UHFFFAOYSA-N
XLogP4.56
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.56
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)azetidin-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)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide (CID 134147296) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-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)azetidin-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)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CN(C(=O)c2cccnc2)C1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FEAKFWGIUURCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-21-5-8-26(15-28(21)42-20-22-17-39(18-22)30(41)24-4-3-9-35-16-24)36-29(40)23-6-7-25(27(14-23)31(32,33)34)19-38-12-10-37(2)11-13-38/h3-9,14-16,22H,10-13,17-20H2,1-2H3,(H,36,40).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(pyridine-3-carbonyl)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.64 g/mol, XLogP of 4.56, 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)azetidin-3-yl]methoxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134147296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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