N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide

C26H26F3N3O — CID 11410490

IUPACN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)24-9-3-8-23(16-24)25(33)31-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-32-12-10-30-11-13-32/h1-9,14-16,30H,10-13,17-18H2,(H,31,33)
InChIKeyQMQSFKXBMQSIFH-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.71
Rot. Bonds6

About N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide

N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 11410490) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID11410490
Molecular FormulaC26H26F3N3O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O/c27-26(28,29)24-9-3-8-23(16-24)25(33)31-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-32-12-10-30-11-13-32/h1-9,14-16,30H,10-13,17-18H2,(H,31,33)
InChIKeyQMQSFKXBMQSIFH-UHFFFAOYSA-N
XLogP4.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 11410490) is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QMQSFKXBMQSIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O/c27-26(28,29)24-9-3-8-23(16-24)25(33)31-17-19-4-1-6-21(14-19)22-7-2-5-20(15-22)18-32-12-10-30-11-13-32/h1-9,14-16,30H,10-13,17-18H2,(H,31,33).
What are the key properties of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide?
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 453.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11410490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).