N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride

C22H21Cl2F6N5O3 — CID 46929233

IUPACN-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride
SMILESCl.NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF6N5O3.ClH/c23-15-6-4-12(5-7-15)19-32-34(20(37)33(19)10-17(35)22(27,28)29)11-18(36)31-16(9-30)13-2-1-3-14(8-13)21(24,25)26;/h1-8,16-17,35H,9-11,30H2,(H,31,36);1H/t16?,17-;/m0./s1
InChIKeyBFABSNWGLOLJKM-KRNWZFANSA-N
MW588.34 g/mol
LogP3.55
Rot. Bonds8

About N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride

N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride (PubChem CID 46929233) has the molecular formula C22H21Cl2F6N5O3 and a molecular weight of 588.34 g/mol. Its IUPAC name is N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride
PubChem CID46929233
Molecular FormulaC22H21Cl2F6N5O3
Molecular Weight588.34 g/mol
Exact Mass587.09
IUPAC NameN-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride
SMILESCl.NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF6N5O3.ClH/c23-15-6-4-12(5-7-15)19-32-34(20(37)33(19)10-17(35)22(27,28)29)11-18(36)31-16(9-30)13-2-1-3-14(8-13)21(24,25)26;/h1-8,16-17,35H,9-11,30H2,(H,31,36);1H/t16?,17-;/m0./s1
InChIKeyBFABSNWGLOLJKM-KRNWZFANSA-N
XLogP3.55
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.34
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride?
The IUPAC name of N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride (CID 46929233) is N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride is Cl.NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride?
The InChIKey is BFABSNWGLOLJKM-KRNWZFANSA-N. The full InChI is InChI=1S/C22H20ClF6N5O3.ClH/c23-15-6-4-12(5-7-15)19-32-34(20(37)33(19)10-17(35)22(27,28)29)11-18(36)31-16(9-30)13-2-1-3-14(8-13)21(24,25)26;/h1-8,16-17,35H,9-11,30H2,(H,31,36);1H/t16?,17-;/m0./s1.
What are the key properties of N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride?
N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride has a molecular weight of 588.34 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 46929233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).