3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide

C23H18BrClF3N3O2 — CID 42700426

IUPAC3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C23H18BrClF3N3O2/c24-17-5-1-3-15(13-17)21(32)29-11-12-31(20-6-2-4-16(14-20)23(26,27)28)22(33)30-19-9-7-18(25)8-10-19/h1-10,13-14H,11-12H2,(H,29,32)(H,30,33)
InChIKeyZMYVIMOKPRYCDJ-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.59
Rot. Bonds6

About 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide

3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 42700426) has the molecular formula C23H18BrClF3N3O2 and a molecular weight of 540.77 g/mol. Its IUPAC name is 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID42700426
Molecular FormulaC23H18BrClF3N3O2
Molecular Weight540.77 g/mol
Exact Mass539.02
IUPAC Name3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
SMILESO=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C23H18BrClF3N3O2/c24-17-5-1-3-15(13-17)21(32)29-11-12-31(20-6-2-4-16(14-20)23(26,27)28)22(33)30-19-9-7-18(25)8-10-19/h1-10,13-14H,11-12H2,(H,29,32)(H,30,33)
InChIKeyZMYVIMOKPRYCDJ-UHFFFAOYSA-N
XLogP6.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-3-chlorobenzamide
CID 113061451
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
2,4-dichloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 5000585
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
2-[(3-bromobenzoyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 3253612
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide
CID 113064613
N-[2-[4-fluoro-N-[(3-methoxyphenyl)carbamoyl]anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 3919303

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide (CID 42700426) is 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide is O=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is ZMYVIMOKPRYCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF3N3O2/c24-17-5-1-3-15(13-17)21(32)29-11-12-31(20-6-2-4-16(14-20)23(26,27)28)22(33)30-19-9-7-18(25)8-10-19/h1-10,13-14H,11-12H2,(H,29,32)(H,30,33).
What are the key properties of 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide?
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 540.77 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 42700426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).