1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide

C26H32FN2O5PS — CID 143131750

IUPAC1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc(P)c(COc2ccc(F)cc2C=C2CCN(CC3(C(=O)NS(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C26H32FN2O5PS/c1-33-22-4-6-24(35)20(15-22)16-34-23-5-3-21(27)14-19(23)13-18-7-11-29(12-8-18)17-26(9-10-26)25(30)28-36(2,31)32/h3-6,13-15H,7-12,16-17,35H2,1-2H3,(H,28,30)
InChIKeyKAZIMLNQMSMIAG-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.25
Rot. Bonds9

About 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide

1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 143131750) has the molecular formula C26H32FN2O5PS and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID143131750
Molecular FormulaC26H32FN2O5PS
Molecular Weight534.59 g/mol
Exact Mass534.18
IUPAC Name1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc(P)c(COc2ccc(F)cc2C=C2CCN(CC3(C(=O)NS(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C26H32FN2O5PS/c1-33-22-4-6-24(35)20(15-22)16-34-23-5-3-21(27)14-19(23)13-18-7-11-29(12-8-18)17-26(9-10-26)25(30)28-36(2,31)32/h3-6,13-15H,7-12,16-17,35H2,1-2H3,(H,28,30)
InChIKeyKAZIMLNQMSMIAG-UHFFFAOYSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 143131750) is 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide is COc1ccc(P)c(COc2ccc(F)cc2C=C2CCN(CC3(C(=O)NS(C)(=O)=O)CC3)CC2)c1.
What is the InChIKey of 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is KAZIMLNQMSMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN2O5PS/c1-33-22-4-6-24(35)20(15-22)16-34-23-5-3-21(27)14-19(23)13-18-7-11-29(12-8-18)17-26(9-10-26)25(30)28-36(2,31)32/h3-6,13-15H,7-12,16-17,35H2,1-2H3,(H,28,30).
What are the key properties of 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide?
1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 143131750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).