3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide

C19H17BrF4INO — CID 143430793

IUPAC3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3
InChIKeyCFIUJVMYMFTKRB-UHFFFAOYSA-N
MW558.15 g/mol
LogP6.29
Rot. Bonds6

About 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide

3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 143430793) has the molecular formula C19H17BrF4INO and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID143430793
Molecular FormulaC19H17BrF4INO
Molecular Weight558.15 g/mol
Exact Mass556.95
IUPAC Name3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3
InChIKeyCFIUJVMYMFTKRB-UHFFFAOYSA-N
XLogP6.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
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
1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 23582759
acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68779887
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 15986436
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
CID 87305174
3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24989687
3-bromo-N-[(5S)-5-(4-fluorophenyl)octa-1,2-dien-3-yl]-5-iodo-N-methylbenzamide
CID 174501748

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 143430793) is 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide is CN(CC(CCI)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is CFIUJVMYMFTKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF4INO/c1-26(11-13(6-7-25)12-2-4-17(21)5-3-12)18(27)14-8-15(19(22,23)24)10-16(20)9-14/h2-5,8-10,13H,6-7,11H2,1H3.
What are the key properties of 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide?
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 558.15 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 143430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).