(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C17H22FIN2O — CID 91125588

IUPAC(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2
InChIInChI=1S/C17H22FIN2O/c1-21-13-6-7-15(21)16(17(22)20-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3,(H,20,22)/t13?,14-,15?,16-/m1/s1
InChIKeyTYMDLSGAYXMOMK-GYTBAZASSA-N
MW416.28 g/mol
LogP2.94
Rot. Bonds4

About (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 91125588) has the molecular formula C17H22FIN2O and a molecular weight of 416.28 g/mol. Its IUPAC name is (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID91125588
Molecular FormulaC17H22FIN2O
Molecular Weight416.28 g/mol
Exact Mass416.08
IUPAC Name(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2
InChIInChI=1S/C17H22FIN2O/c1-21-13-6-7-15(21)16(17(22)20-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3,(H,20,22)/t13?,14-,15?,16-/m1/s1
InChIKeyTYMDLSGAYXMOMK-GYTBAZASSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 91125588) is (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1[C@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2.
What is the InChIKey of (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is TYMDLSGAYXMOMK-GYTBAZASSA-N. The full InChI is InChI=1S/C17H22FIN2O/c1-21-13-6-7-15(21)16(17(22)20-9-8-18)14(10-13)11-2-4-12(19)5-3-11/h2-5,13-16H,6-10H2,1H3,(H,20,22)/t13?,14-,15?,16-/m1/s1.
What are the key properties of (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 91125588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).