2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide

C30H25Br3ClF6N3O3 — CID 87304064

IUPAC2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide
SMILESO=C(CCC(CC(=O)NCc1ccc(Br)cc1C(F)(F)F)C(=O)NCc1ccc(Br)cc1Cl)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C30H25Br3ClF6N3O3/c31-20-5-1-17(23(10-20)29(35,36)37)13-41-26(44)8-4-16(28(46)43-15-19-3-7-22(33)12-25(19)34)9-27(45)42-14-18-2-6-21(32)11-24(18)30(38,39)40/h1-3,5-7,10-12,16H,4,8-9,13-15H2,(H,41,44)(H,42,45)(H,43,46)
InChIKeyGGHVEZKTYACRDQ-UHFFFAOYSA-N
MW864.70 g/mol
LogP8.70
Rot. Bonds12

About 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide

2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide (PubChem CID 87304064) has the molecular formula C30H25Br3ClF6N3O3 and a molecular weight of 864.70 g/mol. Its IUPAC name is 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide.

Molecular Properties

Compound Name2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide
PubChem CID87304064
Molecular FormulaC30H25Br3ClF6N3O3
Molecular Weight864.70 g/mol
Exact Mass860.90
IUPAC Name2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide
SMILESO=C(CCC(CC(=O)NCc1ccc(Br)cc1C(F)(F)F)C(=O)NCc1ccc(Br)cc1Cl)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C30H25Br3ClF6N3O3/c31-20-5-1-17(23(10-20)29(35,36)37)13-41-26(44)8-4-16(28(46)43-15-19-3-7-22(33)12-25(19)34)9-27(45)42-14-18-2-6-21(32)11-24(18)30(38,39)40/h1-3,5-7,10-12,16H,4,8-9,13-15H2,(H,41,44)(H,42,45)(H,43,46)
InChIKeyGGHVEZKTYACRDQ-UHFFFAOYSA-N
XLogP8.70
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.70
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87304063
N-[2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 118111950
N-[(2R)-2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 125465100
N-[(2S)-2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 125465101
N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 158546959

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide?
The IUPAC name of 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide (CID 87304064) is 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide.
What is the SMILES notation for 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide?
The canonical SMILES for 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide is O=C(CCC(CC(=O)NCc1ccc(Br)cc1C(F)(F)F)C(=O)NCc1ccc(Br)cc1Cl)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide?
The InChIKey is GGHVEZKTYACRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br3ClF6N3O3/c31-20-5-1-17(23(10-20)29(35,36)37)13-41-26(44)8-4-16(28(46)43-15-19-3-7-22(33)12-25(19)34)9-27(45)42-14-18-2-6-21(32)11-24(18)30(38,39)40/h1-3,5-7,10-12,16H,4,8-9,13-15H2,(H,41,44)(H,42,45)(H,43,46).
What are the key properties of 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide?
2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide has a molecular weight of 864.70 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide is sourced from PubChem (CID 87304064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).