2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide

C24H21F5N4O — CID 46053731

IUPAC2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C24H21F5N4O/c25-18-4-6-20(21(26)13-18)23(34)31-19-5-7-22(30-14-19)33-10-8-32(9-11-33)15-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-14H,8-11,15H2,(H,31,34)
InChIKeyYXYMHXMJRBEQMX-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.95
Rot. Bonds5

About 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide

2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053731) has the molecular formula C24H21F5N4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID46053731
Molecular FormulaC24H21F5N4O
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C24H21F5N4O/c25-18-4-6-20(21(26)13-18)23(34)31-19-5-7-22(30-14-19)33-10-8-32(9-11-33)15-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-14H,8-11,15H2,(H,31,34)
InChIKeyYXYMHXMJRBEQMX-UHFFFAOYSA-N
XLogP4.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide (CID 46053731) is 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is YXYMHXMJRBEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O/c25-18-4-6-20(21(26)13-18)23(34)31-19-5-7-22(30-14-19)33-10-8-32(9-11-33)15-16-2-1-3-17(12-16)24(27,28)29/h1-7,12-14H,8-11,15H2,(H,31,34).
What are the key properties of 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide?
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 476.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).