2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide

C27H32F2N5O+ — CID 123205799

IUPAC2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide
SMILESCCc1c(F)ccc(F)c1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2c[n+](C)ccn2)CC1
InChIInChI=1S/C27H31F2N5O/c1-5-20-21(28)7-8-22(29)26(20)27(35)31-23-9-6-19(18(2)3)16-24(23)33-12-14-34(15-13-33)25-17-32(4)11-10-30-25/h6-11,16-18H,5,12-15H2,1-4H3/p+1
InChIKeyDKODXGRJSPLNJT-UHFFFAOYSA-O
MW480.58 g/mol
LogP4.45
Rot. Bonds6

About 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide

2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide (PubChem CID 123205799) has the molecular formula C27H32F2N5O+ and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide.

Molecular Properties

Compound Name2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide
PubChem CID123205799
Molecular FormulaC27H32F2N5O+
Molecular Weight480.58 g/mol
Exact Mass480.26
IUPAC Name2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide
SMILESCCc1c(F)ccc(F)c1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2c[n+](C)ccn2)CC1
InChIInChI=1S/C27H31F2N5O/c1-5-20-21(28)7-8-22(29)26(20)27(35)31-23-9-6-19(18(2)3)16-24(23)33-12-14-34(15-13-33)25-17-32(4)11-10-30-25/h6-11,16-18H,5,12-15H2,1-4H3/p+1
InChIKeyDKODXGRJSPLNJT-UHFFFAOYSA-O
XLogP4.45
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide?
The IUPAC name of 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide (CID 123205799) is 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide.
What is the SMILES notation for 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide?
The canonical SMILES for 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide is CCc1c(F)ccc(F)c1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2c[n+](C)ccn2)CC1.
What is the InChIKey of 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide?
The InChIKey is DKODXGRJSPLNJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31F2N5O/c1-5-20-21(28)7-8-22(29)26(20)27(35)31-23-9-6-19(18(2)3)16-24(23)33-12-14-34(15-13-33)25-17-32(4)11-10-30-25/h6-11,16-18H,5,12-15H2,1-4H3/p+1.
What are the key properties of 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide?
2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide has a molecular weight of 480.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,6-difluoro-N-[2-[4-(4-methylpyrazin-4-ium-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]benzamide is sourced from PubChem (CID 123205799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).