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

C28H30FN5O2 — CID 134147935

IUPACN-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide
SMILESN#Cc1ccc(CNC(=O)CCOCCN2CCN(c3cccnc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H30FN5O2/c29-25-9-7-24(8-10-25)28-26(2-1-12-31-28)34-15-13-33(14-16-34)17-19-36-18-11-27(35)32-21-23-5-3-22(20-30)4-6-23/h1-10,12H,11,13-19,21H2,(H,32,35)
InChIKeyTVXRQXMYFWHHQS-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.60
Rot. Bonds10

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

N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide (PubChem CID 134147935) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide
PubChem CID134147935
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC NameN-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide
SMILESN#Cc1ccc(CNC(=O)CCOCCN2CCN(c3cccnc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H30FN5O2/c29-25-9-7-24(8-10-25)28-26(2-1-12-31-28)34-15-13-33(14-16-34)17-19-36-18-11-27(35)32-21-23-5-3-22(20-30)4-6-23/h1-10,12H,11,13-19,21H2,(H,32,35)
InChIKeyTVXRQXMYFWHHQS-UHFFFAOYSA-N
XLogP3.60
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide (CID 134147935) is N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide is N#Cc1ccc(CNC(=O)CCOCCN2CCN(c3cccnc3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide?
The InChIKey is TVXRQXMYFWHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-25-9-7-24(8-10-25)28-26(2-1-12-31-28)34-15-13-33(14-16-34)17-19-36-18-11-27(35)32-21-23-5-3-22(20-30)4-6-23/h1-10,12H,11,13-19,21H2,(H,32,35).
What are the key properties of N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide?
N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide has a molecular weight of 487.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-[2-[4-[2-(4-fluorophenyl)-3-pyridinyl]piperazin-1-yl]ethoxy]propanamide is sourced from PubChem (CID 134147935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).