N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide

C31H38ClF5N4O2 — CID 135623878

IUPACN-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(F)c(F)c(F)c(F)c3F)N2)c1
InChIInChI=1S/C31H38ClF5N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(42)38-20-16-17-21(32)22(18-20)39-23-19-25(43)41(40-23)31-29(36)27(34)26(33)28(35)30(31)37/h16-18H,2-15,19H2,1H3,(H,38,42)(H,39,40)
InChIKeyFPQHXMSTHKZWSH-UHFFFAOYSA-N
MW629.11 g/mol
LogP9.43
Rot. Bonds17

About N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide

N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide (PubChem CID 135623878) has the molecular formula C31H38ClF5N4O2 and a molecular weight of 629.11 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide
PubChem CID135623878
Molecular FormulaC31H38ClF5N4O2
Molecular Weight629.11 g/mol
Exact Mass628.26
IUPAC NameN-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(F)c(F)c(F)c(F)c3F)N2)c1
InChIInChI=1S/C31H38ClF5N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(42)38-20-16-17-21(32)22(18-20)39-23-19-25(43)41(40-23)31-29(36)27(34)26(33)28(35)30(31)37/h16-18H,2-15,19H2,1H3,(H,38,42)(H,39,40)
InChIKeyFPQHXMSTHKZWSH-UHFFFAOYSA-N
XLogP9.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide?
The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide (CID 135623878) is N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide.
What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide?
The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(F)c(F)c(F)c(F)c3F)N2)c1.
What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide?
The InChIKey is FPQHXMSTHKZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClF5N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(42)38-20-16-17-21(32)22(18-20)39-23-19-25(43)41(40-23)31-29(36)27(34)26(33)28(35)30(31)37/h16-18H,2-15,19H2,1H3,(H,38,42)(H,39,40).
What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide?
N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide has a molecular weight of 629.11 g/mol, XLogP of 9.43, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazolidin-3-ylidene]amino]phenyl]hexadecanamide is sourced from PubChem (CID 135623878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).