[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone

C24H22F2I2N2O2 — CID 167034833

IUPAC[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(Oc3ccc(C(F)(I)I)cc3)cccc2c1)N1CC(CNCCF)C1
InChIInChI=1S/C24H22F2I2N2O2/c25-10-11-29-13-16-14-30(15-16)23(31)18-4-9-21-17(12-18)2-1-3-22(21)32-20-7-5-19(6-8-20)24(26,27)28/h1-9,12,16,29H,10-11,13-15H2
InChIKeyHLYCUGRIFZDPGH-UHFFFAOYSA-N
MW662.26 g/mol
LogP6.21
Rot. Bonds8

About [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone

[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone (PubChem CID 167034833) has the molecular formula C24H22F2I2N2O2 and a molecular weight of 662.26 g/mol. Its IUPAC name is [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
PubChem CID167034833
Molecular FormulaC24H22F2I2N2O2
Molecular Weight662.26 g/mol
Exact Mass661.97
IUPAC Name[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(Oc3ccc(C(F)(I)I)cc3)cccc2c1)N1CC(CNCCF)C1
InChIInChI=1S/C24H22F2I2N2O2/c25-10-11-29-13-16-14-30(15-16)23(31)18-4-9-21-17(12-18)2-1-3-22(21)32-20-7-5-19(6-8-20)24(26,27)28/h1-9,12,16,29H,10-11,13-15H2
InChIKeyHLYCUGRIFZDPGH-UHFFFAOYSA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.26
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-aminoazetidin-1-yl)-[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]methanone
CID 174178427
N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]acetamide
CID 163266717
tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
CID 163266725
ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266741
[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
CID 174178429
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
(4S)-6-(2,2-difluoroethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 155223387
[6-(2-methoxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266718
(4S)-6-(ethylamino)-4-methyl-1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]hexan-1-one
CID 177062751
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
N-[(1R)-1-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214236

Frequently Asked Questions

What is the IUPAC name of [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone?
The IUPAC name of [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone (CID 167034833) is [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone?
The canonical SMILES for [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone is O=C(c1ccc2c(Oc3ccc(C(F)(I)I)cc3)cccc2c1)N1CC(CNCCF)C1.
What is the InChIKey of [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone?
The InChIKey is HLYCUGRIFZDPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2I2N2O2/c25-10-11-29-13-16-14-30(15-16)23(31)18-4-9-21-17(12-18)2-1-3-22(21)32-20-7-5-19(6-8-20)24(26,27)28/h1-9,12,16,29H,10-11,13-15H2.
What are the key properties of [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone?
[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 662.26 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 167034833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).