N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C32H36F3N5O4 — CID 134131942

IUPACN-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C32H36F3N5O4/c1-21-3-7-25(18-28(21)44-26-9-11-40(12-10-26)31(43)23-6-8-29(41)36-19-23)37-30(42)22-4-5-24(27(17-22)32(33,34)35)20-39-15-13-38(2)14-16-39/h3-8,17-19,26H,9-16,20H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyNPQNTIJIEHSUER-UHFFFAOYSA-N
MW611.67 g/mol
LogP4.39
Rot. Bonds7

About N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134131942) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134131942
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC NameN-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C32H36F3N5O4/c1-21-3-7-25(18-28(21)44-26-9-11-40(12-10-26)31(43)23-6-8-29(41)36-19-23)37-30(42)22-4-5-24(27(17-22)32(33,34)35)20-39-15-13-38(2)14-16-39/h3-8,17-19,26H,9-16,20H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyNPQNTIJIEHSUER-UHFFFAOYSA-N
XLogP4.39
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134131942) is N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1.
What is the InChIKey of N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NPQNTIJIEHSUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-21-3-7-25(18-28(21)44-26-9-11-40(12-10-26)31(43)23-6-8-29(41)36-19-23)37-30(42)22-4-5-24(27(17-22)32(33,34)35)20-39-15-13-38(2)14-16-39/h3-8,17-19,26H,9-16,20H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 611.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134131942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).