3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide

C13H23FIN3O3 — CID 174339844

IUPAC3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(CO)NC(=O)N1CCC(CC(=O)NCI)C(F)C1
InChIInChI=1S/C13H23FIN3O3/c1-13(2,7-19)17-12(21)18-4-3-9(10(14)6-18)5-11(20)16-8-15/h9-10,19H,3-8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyIXCHQRSEVNYPFM-UHFFFAOYSA-N
MW415.25 g/mol
LogP1.03
Rot. Bonds5

About 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide

3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 174339844) has the molecular formula C13H23FIN3O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide
PubChem CID174339844
Molecular FormulaC13H23FIN3O3
Molecular Weight415.25 g/mol
Exact Mass415.08
IUPAC Name3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)(CO)NC(=O)N1CCC(CC(=O)NCI)C(F)C1
InChIInChI=1S/C13H23FIN3O3/c1-13(2,7-19)17-12(21)18-4-3-9(10(14)6-18)5-11(20)16-8-15/h9-10,19H,3-8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyIXCHQRSEVNYPFM-UHFFFAOYSA-N
XLogP1.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide (CID 174339844) is 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide is CC(C)(CO)NC(=O)N1CCC(CC(=O)NCI)C(F)C1.
What is the InChIKey of 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is IXCHQRSEVNYPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FIN3O3/c1-13(2,7-19)17-12(21)18-4-3-9(10(14)6-18)5-11(20)16-8-15/h9-10,19H,3-8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide?
3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 415.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-(iodomethylamino)-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 174339844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).