2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile

C17H24FN3O — CID 95766599

IUPAC2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
SMILESCC[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O
InChIInChI=1S/C17H24FN3O/c1-3-17-12-20(6-7-21(17)10-13(2)22)11-14-4-5-16(18)8-15(14)9-19/h4-5,8,13,17,22H,3,6-7,10-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyWEWPCIMYFUJOKN-DYVFJYSZSA-N
MW305.40 g/mol
LogP1.97
Rot. Bonds5

About 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile

2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 95766599) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
PubChem CID95766599
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
SMILESCC[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O
InChIInChI=1S/C17H24FN3O/c1-3-17-12-20(6-7-21(17)10-13(2)22)11-14-4-5-16(18)8-15(14)9-19/h4-5,8,13,17,22H,3,6-7,10-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyWEWPCIMYFUJOKN-DYVFJYSZSA-N
XLogP1.97
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile (CID 95766599) is 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile is CC[C@H]1CN(Cc2ccc(F)cc2C#N)CCN1C[C@@H](C)O.
What is the InChIKey of 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile?
The InChIKey is WEWPCIMYFUJOKN-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24FN3O/c1-3-17-12-20(6-7-21(17)10-13(2)22)11-14-4-5-16(18)8-15(14)9-19/h4-5,8,13,17,22H,3,6-7,10-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile?
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 95766599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).