[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone

C21H25FINO2S — CID 58483549

IUPAC[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone
SMILESCC(C)(C)CCC1(O)CN(C(=O)c2cscc2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C21H25FINO2S/c1-20(2,3)6-7-21(26)12-24(13-21)19(25)17-11-27-10-15(17)8-14-4-5-16(23)9-18(14)22/h4-5,9-11,26H,6-8,12-13H2,1-3H3
InChIKeyYRMRYMFDFRBRDQ-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.10
Rot. Bonds5

About [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone

[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone (PubChem CID 58483549) has the molecular formula C21H25FINO2S and a molecular weight of 501.41 g/mol. Its IUPAC name is [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone
PubChem CID58483549
Molecular FormulaC21H25FINO2S
Molecular Weight501.41 g/mol
Exact Mass501.06
IUPAC Name[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone
SMILESCC(C)(C)CCC1(O)CN(C(=O)c2cscc2Cc2ccc(I)cc2F)C1
InChIInChI=1S/C21H25FINO2S/c1-20(2,3)6-7-21(26)12-24(13-21)19(25)17-11-27-10-15(17)8-14-4-5-16(23)9-18(14)22/h4-5,9-11,26H,6-8,12-13H2,1-3H3
InChIKeyYRMRYMFDFRBRDQ-UHFFFAOYSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
CID 58222300
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[2-methyl-1-(propan-2-ylamino)propan-2-yl]azetidin-1-yl]methanone
CID 58483562
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone
CID 87250296
(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483541
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 58222294
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
[3-[[4-[2-(diethylamino)ethyl]piperazin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58222193
[3-(aminomethyl)-3-methoxyazetidin-1-yl]-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483538
[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone
CID 143702371
4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
CID 58222213
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]azetidin-1-yl]methanone;[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-[(1S,2R)-2-hydroxycyclohexyl]azetidin-1-yl]methanone
CID 159680846

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone?
The IUPAC name of [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone (CID 58483549) is [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone.
What is the SMILES notation for [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone?
The canonical SMILES for [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone is CC(C)(C)CCC1(O)CN(C(=O)c2cscc2Cc2ccc(I)cc2F)C1.
What is the InChIKey of [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone?
The InChIKey is YRMRYMFDFRBRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FINO2S/c1-20(2,3)6-7-21(26)12-24(13-21)19(25)17-11-27-10-15(17)8-14-4-5-16(23)9-18(14)22/h4-5,9-11,26H,6-8,12-13H2,1-3H3.
What are the key properties of [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone?
[3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone has a molecular weight of 501.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylbutyl)-3-hydroxyazetidin-1-yl]-[4-[(2-fluoro-4-iodophenyl)methyl]thiophen-3-yl]methanone is sourced from PubChem (CID 58483549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).