3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide

C33H32Br2FNO — CID 173155725

IUPAC3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2cc(Br)c(CCc3cccc(-c4ccc(F)cc4)c3)c(Br)c2)cc1
InChIInChI=1S/C33H32Br2FNO/c1-2-3-4-6-23-9-11-25(12-10-23)22-37-33(38)28-20-31(34)30(32(35)21-28)18-13-24-7-5-8-27(19-24)26-14-16-29(36)17-15-26/h5,7-12,14-17,19-21H,2-4,6,13,18,22H2,1H3,(H,37,38)
InChIKeyJWKQBUHVZMYROP-UHFFFAOYSA-N
MW637.43 g/mol
LogP9.47
Rot. Bonds11

About 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide

3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide (PubChem CID 173155725) has the molecular formula C33H32Br2FNO and a molecular weight of 637.43 g/mol. Its IUPAC name is 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
PubChem CID173155725
Molecular FormulaC33H32Br2FNO
Molecular Weight637.43 g/mol
Exact Mass635.08
IUPAC Name3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2cc(Br)c(CCc3cccc(-c4ccc(F)cc4)c3)c(Br)c2)cc1
InChIInChI=1S/C33H32Br2FNO/c1-2-3-4-6-23-9-11-25(12-10-23)22-37-33(38)28-20-31(34)30(32(35)21-28)18-13-24-7-5-8-27(19-24)26-14-16-29(36)17-15-26/h5,7-12,14-17,19-21H,2-4,6,13,18,22H2,1H3,(H,37,38)
InChIKeyJWKQBUHVZMYROP-UHFFFAOYSA-N
XLogP9.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
CID 69291655
3-bromo-4-[[hydroxy-[(4-iodophenyl)methyl]amino]methyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 87769377
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 173196073
acetamide;ethane;N-[[4-(3-propylphenyl)phenyl]methyl]acetamide
CID 156747649

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide?
The IUPAC name of 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide (CID 173155725) is 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide.
What is the SMILES notation for 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide?
The canonical SMILES for 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide is CCCCCc1ccc(CNC(=O)c2cc(Br)c(CCc3cccc(-c4ccc(F)cc4)c3)c(Br)c2)cc1.
What is the InChIKey of 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide?
The InChIKey is JWKQBUHVZMYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Br2FNO/c1-2-3-4-6-23-9-11-25(12-10-23)22-37-33(38)28-20-31(34)30(32(35)21-28)18-13-24-7-5-8-27(19-24)26-14-16-29(36)17-15-26/h5,7-12,14-17,19-21H,2-4,6,13,18,22H2,1H3,(H,37,38).
What are the key properties of 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide?
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide has a molecular weight of 637.43 g/mol, XLogP of 9.47, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide is sourced from PubChem (CID 173155725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).