(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide

C15H18ClFN4O — CID 100643482

IUPAC(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCN(Cc2ccc(F)c(C#N)c2Cl)CC1
InChIInChI=1S/C15H18ClFN4O/c1-10(15(19)22)21-6-4-20(5-7-21)9-11-2-3-13(17)12(8-18)14(11)16/h2-3,10H,4-7,9H2,1H3,(H2,19,22)/t10-/m0/s1
InChIKeyLRWDRJHGNQBJSX-JTQLQIEISA-N
MW324.79 g/mol
LogP1.34
Rot. Bonds4

About (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide

(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 100643482) has the molecular formula C15H18ClFN4O and a molecular weight of 324.79 g/mol. Its IUPAC name is (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
PubChem CID100643482
Molecular FormulaC15H18ClFN4O
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCN(Cc2ccc(F)c(C#N)c2Cl)CC1
InChIInChI=1S/C15H18ClFN4O/c1-10(15(19)22)21-6-4-20(5-7-21)9-11-2-3-13(17)12(8-18)14(11)16/h2-3,10H,4-7,9H2,1H3,(H2,19,22)/t10-/m0/s1
InChIKeyLRWDRJHGNQBJSX-JTQLQIEISA-N
XLogP1.34
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide (CID 100643482) is (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide is C[C@@H](C(N)=O)N1CCN(Cc2ccc(F)c(C#N)c2Cl)CC1.
What is the InChIKey of (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is LRWDRJHGNQBJSX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClFN4O/c1-10(15(19)22)21-6-4-20(5-7-21)9-11-2-3-13(17)12(8-18)14(11)16/h2-3,10H,4-7,9H2,1H3,(H2,19,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide?
(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 324.79 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 100643482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).