5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride

C35H43FN4 — CID 134555764

IUPAC5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(C2=CN=C(CNC/C=C/CCCCNC=C)CC2)=C(/c2ccccc2)C2CCC2)ccc1C
InChIInChI=1S/C35H43FN4/c1-3-38-21-10-5-4-6-11-22-39-25-31-20-19-30(24-40-31)34(29-18-17-26(2)32(23-29)35(36)37)33(28-15-12-16-28)27-13-8-7-9-14-27/h3,6-9,11,13-14,17-18,23-24,28,37-39H,1,4-5,10,12,15-16,19-22,25H2,2H3/b11-6+,34-33+,37-35-
InChIKeyCIHRSIHUOAGUTL-ZPIHLSDHSA-N
MW538.76 g/mol
LogP8.17
Rot. Bonds15

About 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride

5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride (PubChem CID 134555764) has the molecular formula C35H43FN4 and a molecular weight of 538.76 g/mol. Its IUPAC name is 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride
PubChem CID134555764
Molecular FormulaC35H43FN4
Molecular Weight538.76 g/mol
Exact Mass538.35
IUPAC Name5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(/C(C2=CN=C(CNC/C=C/CCCCNC=C)CC2)=C(/c2ccccc2)C2CCC2)ccc1C
InChIInChI=1S/C35H43FN4/c1-3-38-21-10-5-4-6-11-22-39-25-31-20-19-30(24-40-31)34(29-18-17-26(2)32(23-29)35(36)37)33(28-15-12-16-28)27-13-8-7-9-14-27/h3,6-9,11,13-14,17-18,23-24,28,37-39H,1,4-5,10,12,15-16,19-22,25H2,2H3/b11-6+,34-33+,37-35-
InChIKeyCIHRSIHUOAGUTL-ZPIHLSDHSA-N
XLogP8.17
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride?
The IUPAC name of 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride (CID 134555764) is 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride.
What is the SMILES notation for 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride?
The canonical SMILES for 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(C2=CN=C(CNC/C=C/CCCCNC=C)CC2)=C(/c2ccccc2)C2CCC2)ccc1C.
What is the InChIKey of 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride?
The InChIKey is CIHRSIHUOAGUTL-ZPIHLSDHSA-N. The full InChI is InChI=1S/C35H43FN4/c1-3-38-21-10-5-4-6-11-22-39-25-31-20-19-30(24-40-31)34(29-18-17-26(2)32(23-29)35(36)37)33(28-15-12-16-28)27-13-8-7-9-14-27/h3,6-9,11,13-14,17-18,23-24,28,37-39H,1,4-5,10,12,15-16,19-22,25H2,2H3/b11-6+,34-33+,37-35-.
What are the key properties of 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride?
5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride has a molecular weight of 538.76 g/mol, XLogP of 8.17, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyclobutyl-1-[2-[[[(E)-7-(ethenylamino)hept-2-enyl]amino]methyl]-3,4-dihydropyridin-5-yl]-2-phenylethenyl]-2-methylbenzenecarboximidoyl fluoride is sourced from PubChem (CID 134555764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).