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

C40H43F2N3 — CID 177142867

IUPAC1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
SMILES[H]/N=C(\c1ccccc1F)c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3C=C=C(F)C3)CC2)cc1CC(=C)C
InChIInChI=1S/C40H43F2N3/c1-27(2)23-33-24-31(16-18-35(33)39(43)36-10-6-7-11-37(36)42)26-45-21-19-32(20-22-45)40(44-38-12-8-5-9-28(38)3)29(4)13-14-30-15-17-34(41)25-30/h5-12,15-16,18,24,30,32,43H,1,4,13-14,19-23,25-26H2,2-3H3/b43-39-,44-40+
InChIKeyKUBRVNVUIKZWOC-ZQAWYUPNSA-N
MW603.80 g/mol
LogP10.02
Rot. Bonds12

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

1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine (PubChem CID 177142867) has the molecular formula C40H43F2N3 and a molecular weight of 603.80 g/mol. Its IUPAC name is 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine.

Molecular Properties

Compound Name1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
PubChem CID177142867
Molecular FormulaC40H43F2N3
Molecular Weight603.80 g/mol
Exact Mass603.34
IUPAC Name1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine
SMILES[H]/N=C(\c1ccccc1F)c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3C=C=C(F)C3)CC2)cc1CC(=C)C
InChIInChI=1S/C40H43F2N3/c1-27(2)23-33-24-31(16-18-35(33)39(43)36-10-6-7-11-37(36)42)26-45-21-19-32(20-22-45)40(44-38-12-8-5-9-28(38)3)29(4)13-14-30-15-17-34(41)25-30/h5-12,15-16,18,24,30,32,43H,1,4,13-14,19-23,25-26H2,2-3H3/b43-39-,44-40+
InChIKeyKUBRVNVUIKZWOC-ZQAWYUPNSA-N
XLogP10.02
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The IUPAC name of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine (CID 177142867) is 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine.
What is the SMILES notation for 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The canonical SMILES for 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine is [H]/N=C(\c1ccccc1F)c1ccc(CN2CCC(/C(=N/c3ccccc3C)C(=C)CCC3C=C=C(F)C3)CC2)cc1CC(=C)C.
What is the InChIKey of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
The InChIKey is KUBRVNVUIKZWOC-ZQAWYUPNSA-N. The full InChI is InChI=1S/C40H43F2N3/c1-27(2)23-33-24-31(16-18-35(33)39(43)36-10-6-7-11-37(36)42)26-45-21-19-32(20-22-45)40(44-38-12-8-5-9-28(38)3)29(4)13-14-30-15-17-34(41)25-30/h5-12,15-16,18,24,30,32,43H,1,4,13-14,19-23,25-26H2,2-3H3/b43-39-,44-40+.
What are the key properties of 1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine?
1-[1-[[4-(2-fluorobenzenecarboximidoyl)-3-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine has a molecular weight of 603.80 g/mol, XLogP of 10.02, 12 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-(2-methylprop-2-enyl)phenyl]methyl]piperidin-4-yl]-4-(4-fluorocyclopenta-2,3-dien-1-yl)-2-methylidene-N-(2-methylphenyl)butan-1-imine is sourced from PubChem (CID 177142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).