3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide

C22H22BrFINO — CID 174501748

IUPAC3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide
SMILESC=C=C(C[C@H](CCC)c1ccc(F)cc1)N(C)C(=O)c1cc(Br)cc(I)c1
InChIInChI=1S/C22H22BrFINO/c1-4-6-16(15-7-9-19(24)10-8-15)13-21(5-2)26(3)22(27)17-11-18(23)14-20(25)12-17/h7-12,14,16H,2,4,6,13H2,1,3H3/t16-/m0/s1
InChIKeyFGDYFEDJOUGLNK-INIZCTEOSA-N
MW542.23 g/mol
LogP6.91
Rot. Bonds7

About 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide

3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide (PubChem CID 174501748) has the molecular formula C22H22BrFINO and a molecular weight of 542.23 g/mol. Its IUPAC name is 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide
PubChem CID174501748
Molecular FormulaC22H22BrFINO
Molecular Weight542.23 g/mol
Exact Mass540.99
IUPAC Name3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide
SMILESC=C=C(C[C@H](CCC)c1ccc(F)cc1)N(C)C(=O)c1cc(Br)cc(I)c1
InChIInChI=1S/C22H22BrFINO/c1-4-6-16(15-7-9-19(24)10-8-15)13-21(5-2)26(3)22(27)17-11-18(23)14-20(25)12-17/h7-12,14,16H,2,4,6,13H2,1,3H3/t16-/m0/s1
InChIKeyFGDYFEDJOUGLNK-INIZCTEOSA-N
XLogP6.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.23
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793
1-fluoro-4-octan-4-ylbenzene
CID 70993007
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
1-(3-bromo-5-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 104853123
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
CID 110354469
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid
CID 174505450
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
2-bromo-1-(3-bromo-5-iodophenyl)ethanone
CID 118815509
(E)-2-acetyl-4,4-dimethylpent-2-enenitrile;ethane-1,2-diol;1-fluoro-4-octan-4-ylbenzene
CID 170620665
3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
CID 86648314

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide (CID 174501748) is 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide is C=C=C(C[C@H](CCC)c1ccc(F)cc1)N(C)C(=O)c1cc(Br)cc(I)c1.
What is the InChIKey of 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide?
The InChIKey is FGDYFEDJOUGLNK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22BrFINO/c1-4-6-16(15-7-9-19(24)10-8-15)13-21(5-2)26(3)22(27)17-11-18(23)14-20(25)12-17/h7-12,14,16H,2,4,6,13H2,1,3H3/t16-/m0/s1.
What are the key properties of 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide?
3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide has a molecular weight of 542.23 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide is sourced from PubChem (CID 174501748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).