1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine

C37H39F2N3 — CID 177143246

IUPAC1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
SMILES[H]/N=C(/c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3=C=CC(F)C3)CC2)cc1C)c1ccccc1F
InChIInChI=1S/C37H39F2N3/c1-25-8-4-7-11-35(25)41-37(26(2)12-13-28-14-16-31(38)23-28)30-18-20-42(21-19-30)24-29-15-17-32(27(3)22-29)36(40)33-9-5-6-10-34(33)39/h4-11,15-17,22,30-31,40H,2,12-13,18-21,23-24H2,1,3H3/b40-36-,41-37+
InChIKeyMRQACTKPXDMNQG-JMWYYCGVSA-N
MW563.74 g/mol
LogP9.00
Rot. Bonds10

About 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine

1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine (PubChem CID 177143246) has the molecular formula C37H39F2N3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine.

Molecular Properties

Compound Name1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
PubChem CID177143246
Molecular FormulaC37H39F2N3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
SMILES[H]/N=C(/c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3=C=CC(F)C3)CC2)cc1C)c1ccccc1F
InChIInChI=1S/C37H39F2N3/c1-25-8-4-7-11-35(25)41-37(26(2)12-13-28-14-16-31(38)23-28)30-18-20-42(21-19-30)24-29-15-17-32(27(3)22-29)36(40)33-9-5-6-10-34(33)39/h4-11,15-17,22,30-31,40H,2,12-13,18-21,23-24H2,1,3H3/b40-36-,41-37+
InChIKeyMRQACTKPXDMNQG-JMWYYCGVSA-N
XLogP9.00
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The IUPAC name of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine (CID 177143246) is 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine.
What is the SMILES notation for 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The canonical SMILES for 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine is [H]/N=C(/c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3=C=CC(F)C3)CC2)cc1C)c1ccccc1F.
What is the InChIKey of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The InChIKey is MRQACTKPXDMNQG-JMWYYCGVSA-N. The full InChI is InChI=1S/C37H39F2N3/c1-25-8-4-7-11-35(25)41-37(26(2)12-13-28-14-16-31(38)23-28)30-18-20-42(21-19-30)24-29-15-17-32(27(3)22-29)36(40)33-9-5-6-10-34(33)39/h4-11,15-17,22,30-31,40H,2,12-13,18-21,23-24H2,1,3H3/b40-36-,41-37+.
What are the key properties of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine has a molecular weight of 563.74 g/mol, XLogP of 9.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-1,2-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine is sourced from PubChem (CID 177143246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).