N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H37F3N4O3 — CID 134143434

IUPACN-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-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)c2ccccc2)CC1
InChIInChI=1S/C33H37F3N4O3/c1-23-8-11-27(21-30(23)43-28-12-14-40(15-13-28)32(42)24-6-4-3-5-7-24)37-31(41)25-9-10-26(29(20-25)33(34,35)36)22-39-18-16-38(2)17-19-39/h3-11,20-21,28H,12-19,22H2,1-2H3,(H,37,41)
InChIKeyUOBXLNJCVTWBBK-UHFFFAOYSA-N
MW594.68 g/mol
LogP5.70
Rot. Bonds7

About N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134143434) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134143434
Molecular FormulaC33H37F3N4O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC NameN-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-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)c2ccccc2)CC1
InChIInChI=1S/C33H37F3N4O3/c1-23-8-11-27(21-30(23)43-28-12-14-40(15-13-28)32(42)24-6-4-3-5-7-24)37-31(41)25-9-10-26(29(20-25)33(34,35)36)22-39-18-16-38(2)17-19-39/h3-11,20-21,28H,12-19,22H2,1-2H3,(H,37,41)
InChIKeyUOBXLNJCVTWBBK-UHFFFAOYSA-N
XLogP5.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 134143434) is N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-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)c2ccccc2)CC1.
What is the InChIKey of N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UOBXLNJCVTWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-23-8-11-27(21-30(23)43-28-12-14-40(15-13-28)32(42)24-6-4-3-5-7-24)37-31(41)25-9-10-26(29(20-25)33(34,35)36)22-39-18-16-38(2)17-19-39/h3-11,20-21,28H,12-19,22H2,1-2H3,(H,37,41).
What are the key properties of N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.68 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzoylpiperidin-4-yl)oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134143434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).