N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide

C28H31F3N4O2 — CID 127048199

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide
SMILESCCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O2/c1-3-34-13-15-35(16-14-34)19-23-6-9-24(17-26(23)28(29,30)31)33-27(36)20(2)37-25-10-7-21(8-11-25)22-5-4-12-32-18-22/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,33,36)
InChIKeyWRWSZPDJAJPFBH-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.31
Rot. Bonds8

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide (PubChem CID 127048199) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide
PubChem CID127048199
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide
SMILESCCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O2/c1-3-34-13-15-35(16-14-34)19-23-6-9-24(17-26(23)28(29,30)31)33-27(36)20(2)37-25-10-7-21(8-11-25)22-5-4-12-32-18-22/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,33,36)
InChIKeyWRWSZPDJAJPFBH-UHFFFAOYSA-N
XLogP5.31
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide (CID 127048199) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide is CCN1CCN(Cc2ccc(NC(=O)C(C)Oc3ccc(-c4cccnc4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide?
The InChIKey is WRWSZPDJAJPFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-3-34-13-15-35(16-14-34)19-23-6-9-24(17-26(23)28(29,30)31)33-27(36)20(2)37-25-10-7-21(8-11-25)22-5-4-12-32-18-22/h4-12,17-18,20H,3,13-16,19H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide has a molecular weight of 512.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)propanamide is sourced from PubChem (CID 127048199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).