N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide

C23H27BrClF3N2O — CID 70222257

IUPACN-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCCC(C)CN(C)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1
InChIInChI=1S/C23H27BrClF3N2O/c1-5-14(2)13-30(4)15(3)21(16-8-6-9-17(24)12-16)29-22(31)18-10-7-11-19(20(18)25)23(26,27)28/h6-12,14-15,21H,5,13H2,1-4H3,(H,29,31)
InChIKeyNFQRDUZSMHVDIP-UHFFFAOYSA-N
MW519.83 g/mol
LogP6.96
Rot. Bonds8

About N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide

N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide (PubChem CID 70222257) has the molecular formula C23H27BrClF3N2O and a molecular weight of 519.83 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide
PubChem CID70222257
Molecular FormulaC23H27BrClF3N2O
Molecular Weight519.83 g/mol
Exact Mass518.09
IUPAC NameN-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESCCC(C)CN(C)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1
InChIInChI=1S/C23H27BrClF3N2O/c1-5-14(2)13-30(4)15(3)21(16-8-6-9-17(24)12-16)29-22(31)18-10-7-11-19(20(18)25)23(26,27)28/h6-12,14-15,21H,5,13H2,1-4H3,(H,29,31)
InChIKeyNFQRDUZSMHVDIP-UHFFFAOYSA-N
XLogP6.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide (CID 70222257) is N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide is CCC(C)CN(C)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is NFQRDUZSMHVDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClF3N2O/c1-5-14(2)13-30(4)15(3)21(16-8-6-9-17(24)12-16)29-22(31)18-10-7-11-19(20(18)25)23(26,27)28/h6-12,14-15,21H,5,13H2,1-4H3,(H,29,31).
What are the key properties of N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide?
N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 519.83 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-2-[methyl(2-methylbutyl)amino]propyl]-2-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70222257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).