3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile

C17H22FN3O — CID 171298812

IUPAC3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H22FN3O/c18-15-10-12(11-19)9-14(17(15)22)16(13-3-1-2-4-13)21-7-5-20-6-8-21/h9-10,13,16,20,22H,1-8H2/t16-/m0/s1
InChIKeyCDJRDQQOFUZYAW-INIZCTEOSA-N
MW303.38 g/mol
LogP2.54
Rot. Bonds3

About 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile

3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile (PubChem CID 171298812) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
PubChem CID171298812
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@H](C2CCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H22FN3O/c18-15-10-12(11-19)9-14(17(15)22)16(13-3-1-2-4-13)21-7-5-20-6-8-21/h9-10,13,16,20,22H,1-8H2/t16-/m0/s1
InChIKeyCDJRDQQOFUZYAW-INIZCTEOSA-N
XLogP2.54
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
CID 171301305
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298531
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile (CID 171298812) is 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile is N#Cc1cc(F)c(O)c([C@H](C2CCCC2)N2CCNCC2)c1.
What is the InChIKey of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The InChIKey is CDJRDQQOFUZYAW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22FN3O/c18-15-10-12(11-19)9-14(17(15)22)16(13-3-1-2-4-13)21-7-5-20-6-8-21/h9-10,13,16,20,22H,1-8H2/t16-/m0/s1.
What are the key properties of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile has a molecular weight of 303.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171298812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).