3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C28H30F4N4O2 — CID 134152583

IUPAC3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2cccnc2-c2ccc(F)cc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F4N4O2/c29-24-9-5-22(6-10-24)27-25(2-1-12-33-27)36-15-13-35(14-16-36)17-19-38-18-11-26(37)34-20-21-3-7-23(8-4-21)28(30,31)32/h1-10,12H,11,13-20H2,(H,34,37)
InChIKeyFFRWNZLOGPBXRL-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.75
Rot. Bonds10

About 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 134152583) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID134152583
Molecular FormulaC28H30F4N4O2
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2cccnc2-c2ccc(F)cc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F4N4O2/c29-24-9-5-22(6-10-24)27-25(2-1-12-33-27)36-15-13-35(14-16-36)17-19-38-18-11-26(37)34-20-21-3-7-23(8-4-21)28(30,31)32/h1-10,12H,11,13-20H2,(H,34,37)
InChIKeyFFRWNZLOGPBXRL-UHFFFAOYSA-N
XLogP4.75
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 134152583) is 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCOCCN1CCN(c2cccnc2-c2ccc(F)cc2)CC1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is FFRWNZLOGPBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c29-24-9-5-22(6-10-24)27-25(2-1-12-33-27)36-15-13-35(14-16-36)17-19-38-18-11-26(37)34-20-21-3-7-23(8-4-21)28(30,31)32/h1-10,12H,11,13-20H2,(H,34,37).
What are the key properties of 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 530.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 134152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).