[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid

C21H23F5N2O4 — CID 155389224

IUPAC[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESC#CCOCCCC(F)(F)CN1C(=O)C(NC(=O)O)CC(c2c(F)ccc(F)c2F)C1C
InChIInChI=1S/C21H23F5N2O4/c1-3-8-32-9-4-7-21(25,26)11-28-12(2)13(10-16(19(28)29)27-20(30)31)17-14(22)5-6-15(23)18(17)24/h1,5-6,12-13,16,27H,4,7-11H2,2H3,(H,30,31)
InChIKeyVBKKHSCWJFCGML-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.51
Rot. Bonds9

About [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid

[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid (PubChem CID 155389224) has the molecular formula C21H23F5N2O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
PubChem CID155389224
Molecular FormulaC21H23F5N2O4
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Name[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESC#CCOCCCC(F)(F)CN1C(=O)C(NC(=O)O)CC(c2c(F)ccc(F)c2F)C1C
InChIInChI=1S/C21H23F5N2O4/c1-3-8-32-9-4-7-21(25,26)11-28-12(2)13(10-16(19(28)29)27-20(30)31)17-14(22)5-6-15(23)18(17)24/h1,5-6,12-13,16,27H,4,7-11H2,2H3,(H,30,31)
InChIKeyVBKKHSCWJFCGML-UHFFFAOYSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.51
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': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid (CID 155389224) is [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid is C#CCOCCCC(F)(F)CN1C(=O)C(NC(=O)O)CC(c2c(F)ccc(F)c2F)C1C.
What is the InChIKey of [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid?
The InChIKey is VBKKHSCWJFCGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N2O4/c1-3-8-32-9-4-7-21(25,26)11-28-12(2)13(10-16(19(28)29)27-20(30)31)17-14(22)5-6-15(23)18(17)24/h1,5-6,12-13,16,27H,4,7-11H2,2H3,(H,30,31).
What are the key properties of [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid?
[1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid has a molecular weight of 462.42 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoro-5-prop-2-ynoxypentyl)-6-methyl-2-oxo-5-(2,3,6-trifluorophenyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 155389224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).