2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C27H27BrClF3N2O — CID 68699008

IUPAC2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(Br)cc(Cl)c2N)cc1
InChIInChI=1S/C27H27BrClF3N2O/c1-26(2,3)19-9-7-18(8-10-19)16-34(25(35)22-14-21(28)15-23(29)24(22)33)12-11-17-5-4-6-20(13-17)27(30,31)32/h4-10,13-15H,11-12,16,33H2,1-3H3
InChIKeyCPXVNWAPFWBYCI-UHFFFAOYSA-N
MW567.88 g/mol
LogP7.89
Rot. Bonds6

About 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 68699008) has the molecular formula C27H27BrClF3N2O and a molecular weight of 567.88 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID68699008
Molecular FormulaC27H27BrClF3N2O
Molecular Weight567.88 g/mol
Exact Mass566.09
IUPAC Name2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(Br)cc(Cl)c2N)cc1
InChIInChI=1S/C27H27BrClF3N2O/c1-26(2,3)19-9-7-18(8-10-19)16-34(25(35)22-14-21(28)15-23(29)24(22)33)12-11-17-5-4-6-20(13-17)27(30,31)32/h4-10,13-15H,11-12,16,33H2,1-3H3
InChIKeyCPXVNWAPFWBYCI-UHFFFAOYSA-N
XLogP7.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.88
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 68699008) is 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(Br)cc(Cl)c2N)cc1.
What is the InChIKey of 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is CPXVNWAPFWBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClF3N2O/c1-26(2,3)19-9-7-18(8-10-19)16-34(25(35)22-14-21(28)15-23(29)24(22)33)12-11-17-5-4-6-20(13-17)27(30,31)32/h4-10,13-15H,11-12,16,33H2,1-3H3.
What are the key properties of 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 567.88 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 68699008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).