3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H19BrF4N2O3S — CID 167110926

IUPAC3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(F)c(Br)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C23H19BrF4N2O3S/c1-33-18-10-17(25)16(24)9-15(18)21(31)30-20-12-6-5-11(7-12)19(20)22(32)29-13-3-2-4-14(8-13)34-23(26,27)28/h2-6,8-12,19-20H,7H2,1H3,(H,29,32)(H,30,31)
InChIKeyOYHPZYFXJJOGDP-UHFFFAOYSA-N
MW559.38 g/mol
LogP5.77
Rot. Bonds6

About 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 167110926) has the molecular formula C23H19BrF4N2O3S and a molecular weight of 559.38 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID167110926
Molecular FormulaC23H19BrF4N2O3S
Molecular Weight559.38 g/mol
Exact Mass558.02
IUPAC Name3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(F)c(Br)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C23H19BrF4N2O3S/c1-33-18-10-17(25)16(24)9-15(18)21(31)30-20-12-6-5-11(7-12)19(20)22(32)29-13-3-2-4-14(8-13)34-23(26,27)28/h2-6,8-12,19-20H,7H2,1H3,(H,29,32)(H,30,31)
InChIKeyOYHPZYFXJJOGDP-UHFFFAOYSA-N
XLogP5.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 163395839
4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]butanoic acid
CID 167110590
(1S,2S,3R,4R)-3-[[5-(4-carbamoylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 163395528
(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyrimidine-2-carboxylic acid
CID 167398408
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
CID 167398374
(1S,2S,3R,4R)-3-[[4-fluoro-2-methoxy-5-[(3-propan-2-ylphenyl)methoxy]benzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 168782640
methyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]cyclohexane-1-carboxylate
CID 167111011
(1S,2S,3R,4R)-3-[(3-bromo-4-fluorobenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398740
3-[4-methoxy-3-[[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]propanoic acid
CID 163396130
4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
CID 167398327

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 167110926) is 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(F)c(Br)cc1C(=O)NC1C2C=CC(C2)C1C(=O)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is OYHPZYFXJJOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N2O3S/c1-33-18-10-17(25)16(24)9-15(18)21(31)30-20-12-6-5-11(7-12)19(20)22(32)29-13-3-2-4-14(8-13)34-23(26,27)28/h2-6,8-12,19-20H,7H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 559.38 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 167110926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).