N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H38F3N5O3 — CID 134150086

IUPACN-[4-methyl-3-[1-(2-methylpyridine-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)c2cccnc2C)CC1
InChIInChI=1S/C33H38F3N5O3/c1-22-6-9-26(20-30(22)44-27-10-13-41(14-11-27)32(43)28-5-4-12-37-23(28)2)38-31(42)24-7-8-25(29(19-24)33(34,35)36)21-40-17-15-39(3)16-18-40/h4-9,12,19-20,27H,10-11,13-18,21H2,1-3H3,(H,38,42)
InChIKeyJBYRHLLWHWAWKM-UHFFFAOYSA-N
MW609.69 g/mol
LogP5.40
Rot. Bonds7

About N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134150086) has the molecular formula C33H38F3N5O3 and a molecular weight of 609.69 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134150086
Molecular FormulaC33H38F3N5O3
Molecular Weight609.69 g/mol
Exact Mass609.29
IUPAC NameN-[4-methyl-3-[1-(2-methylpyridine-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)c2cccnc2C)CC1
InChIInChI=1S/C33H38F3N5O3/c1-22-6-9-26(20-30(22)44-27-10-13-41(14-11-27)32(43)28-5-4-12-37-23(28)2)38-31(42)24-7-8-25(29(19-24)33(34,35)36)21-40-17-15-39(3)16-18-40/h4-9,12,19-20,27H,10-11,13-18,21H2,1-3H3,(H,38,42)
InChIKeyJBYRHLLWHWAWKM-UHFFFAOYSA-N
XLogP5.40
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134150086) is N-[4-methyl-3-[1-(2-methylpyridine-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-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-(2-methylpyridine-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)c2cccnc2C)CC1.
What is the InChIKey of N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JBYRHLLWHWAWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O3/c1-22-6-9-26(20-30(22)44-27-10-13-41(14-11-27)32(43)28-5-4-12-37-23(28)2)38-31(42)24-7-8-25(29(19-24)33(34,35)36)21-40-17-15-39(3)16-18-40/h4-9,12,19-20,27H,10-11,13-18,21H2,1-3H3,(H,38,42).
What are the key properties of N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 609.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134150086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).