N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide

C12H19FN4O — CID 163648507

IUPACN-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC2C=CC(N)=CC2F)CC1
InChIInChI=1S/C12H19FN4O/c1-16-4-6-17(7-5-16)12(18)15-11-3-2-9(14)8-10(11)13/h2-3,8,10-11H,4-7,14H2,1H3,(H,15,18)
InChIKeyIKGJTOJZDLQZMV-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.06
Rot. Bonds1

About N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide

N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide (PubChem CID 163648507) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide
PubChem CID163648507
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC NameN-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC2C=CC(N)=CC2F)CC1
InChIInChI=1S/C12H19FN4O/c1-16-4-6-17(7-5-16)12(18)15-11-3-2-9(14)8-10(11)13/h2-3,8,10-11H,4-7,14H2,1H3,(H,15,18)
InChIKeyIKGJTOJZDLQZMV-UHFFFAOYSA-N
XLogP0.06
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide (CID 163648507) is N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NC2C=CC(N)=CC2F)CC1.
What is the InChIKey of N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide?
The InChIKey is IKGJTOJZDLQZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-16-4-6-17(7-5-16)12(18)15-11-3-2-9(14)8-10(11)13/h2-3,8,10-11H,4-7,14H2,1H3,(H,15,18).
What are the key properties of N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide?
N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide has a molecular weight of 254.31 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-fluorocyclohexa-2,4-dien-1-yl)-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 163648507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).