1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide

C14H17FN4O — CID 107118999

IUPAC1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN4O/c1-17-14(20)12-8-18-5-6-19(12)9-11-4-2-3-10(7-16)13(11)15/h2-4,12,18H,5-6,8-9H2,1H3,(H,17,20)
InChIKeyDWHVJDIEOKZHTG-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.22
Rot. Bonds3

About 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide

1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide (PubChem CID 107118999) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
PubChem CID107118999
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H17FN4O/c1-17-14(20)12-8-18-5-6-19(12)9-11-4-2-3-10(7-16)13(11)15/h2-4,12,18H,5-6,8-9H2,1H3,(H,17,20)
InChIKeyDWHVJDIEOKZHTG-UHFFFAOYSA-N
XLogP0.22
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
1-(isoquinolin-4-ylmethyl)-N-methylpiperazine-2-carboxamide
CID 104504388
1-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 104792861
1-[(3-cyclopropylphenyl)methyl]-N-methylpiperazine-2-carboxamide
CID 79984072
N-methyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperazine-2-carboxamide
CID 82907635
4-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 107113577
1-[(2-cyano-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103760645
(2S)-1-[2-(4-fluorophenyl)acetyl]-N-methylpiperazine-2-carboxamide
CID 124513931
(2S)-1-(4-fluorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 124513939

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide (CID 107118999) is 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1Cc1cccc(C#N)c1F.
What is the InChIKey of 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is DWHVJDIEOKZHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-17-14(20)12-8-18-5-6-19(12)9-11-4-2-3-10(7-16)13(11)15/h2-4,12,18H,5-6,8-9H2,1H3,(H,17,20).
What are the key properties of 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide?
1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 276.31 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 107118999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).