2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid

C22H19Cl2F3N4O4 — CID 19036932

IUPAC2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19Cl2F3N4O4/c23-16-5-6-17(18(24)9-16)21(35,11-31-13-28-12-29-31)7-8-30(10-19(32)33)20(34)14-1-3-15(4-2-14)22(25,26)27/h1-6,9,12-13,35H,7-8,10-11H2,(H,32,33)
InChIKeyLHEIMNKVHWIIBT-UHFFFAOYSA-N
MW531.32 g/mol
LogP4.11
Rot. Bonds9

About 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 19036932) has the molecular formula C22H19Cl2F3N4O4 and a molecular weight of 531.32 g/mol. Its IUPAC name is 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID19036932
Molecular FormulaC22H19Cl2F3N4O4
Molecular Weight531.32 g/mol
Exact Mass530.07
IUPAC Name2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CN(CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19Cl2F3N4O4/c23-16-5-6-17(18(24)9-16)21(35,11-31-13-28-12-29-31)7-8-30(10-19(32)33)20(34)14-1-3-15(4-2-14)22(25,26)27/h1-6,9,12-13,35H,7-8,10-11H2,(H,32,33)
InChIKeyLHEIMNKVHWIIBT-UHFFFAOYSA-N
XLogP4.11
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.32
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 19004258
N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
CID 15669912
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
CID 18958000
[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 67780080
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride
CID 70455915
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid (CID 19036932) is 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid is O=C(O)CN(CCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is LHEIMNKVHWIIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O4/c23-16-5-6-17(18(24)9-16)21(35,11-31-13-28-12-29-31)7-8-30(10-19(32)33)20(34)14-1-3-15(4-2-14)22(25,26)27/h1-6,9,12-13,35H,7-8,10-11H2,(H,32,33).
What are the key properties of 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 531.32 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 19036932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).