N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide

C21H23FN6O — CID 47767998

IUPACN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)N2CCN(c3ccncc3)CC2)cc1F
InChIInChI=1S/C21H23FN6O/c1-16-24-8-9-28(16)20-3-2-17(14-19(20)22)15-25-21(29)27-12-10-26(11-13-27)18-4-6-23-7-5-18/h2-9,14H,10-13,15H2,1H3,(H,25,29)
InChIKeyIZEUPCIIUACXTJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.75
Rot. Bonds4

About N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide

N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide (PubChem CID 47767998) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
PubChem CID47767998
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)N2CCN(c3ccncc3)CC2)cc1F
InChIInChI=1S/C21H23FN6O/c1-16-24-8-9-28(16)20-3-2-17(14-19(20)22)15-25-21(29)27-12-10-26(11-13-27)18-4-6-23-7-5-18/h2-9,14H,10-13,15H2,1H3,(H,25,29)
InChIKeyIZEUPCIIUACXTJ-UHFFFAOYSA-N
XLogP2.75
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide (CID 47767998) is N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide is Cc1nccn1-c1ccc(CNC(=O)N2CCN(c3ccncc3)CC2)cc1F.
What is the InChIKey of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The InChIKey is IZEUPCIIUACXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-16-24-8-9-28(16)20-3-2-17(14-19(20)22)15-25-21(29)27-12-10-26(11-13-27)18-4-6-23-7-5-18/h2-9,14H,10-13,15H2,1H3,(H,25,29).
What are the key properties of N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide?
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 47767998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).