4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide

C27H31FN4O2 — CID 169270983

IUPAC4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(C)c3ccc(-c4cncc(O)c4)cc3F)CC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-10-30-27(34)20-4-7-23(8-5-20)32-13-11-31(12-14-32)19(2)25-9-6-21(16-26(25)28)22-15-24(33)18-29-17-22/h4-9,15-19,33H,3,10-14H2,1-2H3,(H,30,34)
InChIKeyFQUSMLWXMOUPDY-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.62
Rot. Bonds7

About 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169270983) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID169270983
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(C(C)c3ccc(-c4cncc(O)c4)cc3F)CC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-10-30-27(34)20-4-7-23(8-5-20)32-13-11-31(12-14-32)19(2)25-9-6-21(16-26(25)28)22-15-24(33)18-29-17-22/h4-9,15-19,33H,3,10-14H2,1-2H3,(H,30,34)
InChIKeyFQUSMLWXMOUPDY-UHFFFAOYSA-N
XLogP4.62
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide (CID 169270983) is 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(C(C)c3ccc(-c4cncc(O)c4)cc3F)CC2)cc1.
What is the InChIKey of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is FQUSMLWXMOUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-3-10-30-27(34)20-4-7-23(8-5-20)32-13-11-31(12-14-32)19(2)25-9-6-21(16-26(25)28)22-15-24(33)18-29-17-22/h4-9,15-19,33H,3,10-14H2,1-2H3,(H,30,34).
What are the key properties of 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide?
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169270983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).