N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

C22H14F3N5O — CID 123830337

IUPACN-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
SMILES[C-]#[N+]c1ccc(N(C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C22H14F3N5O/c1-26-16-7-9-17(10-8-16)29(2)21(31)18-13-30-19(11-28-20(30)12-27-18)14-3-5-15(6-4-14)22(23,24)25/h3-13H,2H3
InChIKeyNCMBGRVZAPBVNO-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.24
Rot. Bonds3

About N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (PubChem CID 123830337) has the molecular formula C22H14F3N5O and a molecular weight of 421.38 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
PubChem CID123830337
Molecular FormulaC22H14F3N5O
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC NameN-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
SMILES[C-]#[N+]c1ccc(N(C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1
InChIInChI=1S/C22H14F3N5O/c1-26-16-7-9-17(10-8-16)29(2)21(31)18-13-30-19(11-28-20(30)12-27-18)14-3-5-15(6-4-14)22(23,24)25/h3-13H,2H3
InChIKeyNCMBGRVZAPBVNO-UHFFFAOYSA-N
XLogP5.24
TPSA54.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (CID 123830337) is N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is [C-]#[N+]c1ccc(N(C)C(=O)c2cn3c(-c4ccc(C(F)(F)F)cc4)cnc3cn2)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is NCMBGRVZAPBVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O/c1-26-16-7-9-17(10-8-16)29(2)21(31)18-13-30-19(11-28-20(30)12-27-18)14-3-5-15(6-4-14)22(23,24)25/h3-13H,2H3.
What are the key properties of N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?
N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 123830337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).