N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide

C21H19Cl2F3N4O2 — CID 15669912

IUPACN-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-13(9-28-19(31)14-2-4-15(5-3-14)21(24,25)26)20(32,10-30-12-27-11-29-30)17-7-6-16(22)8-18(17)23/h2-8,11-13,32H,9-10H2,1H3,(H,28,31)/t13-,20+/m0/s1
InChIKeyAEVZJVRDYWEPAZ-RNODOKPDSA-N
MW487.31 g/mol
LogP4.56
Rot. Bonds7

About N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide

N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide (PubChem CID 15669912) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
PubChem CID15669912
Molecular FormulaC21H19Cl2F3N4O2
Molecular Weight487.31 g/mol
Exact Mass486.08
IUPAC NameN-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-13(9-28-19(31)14-2-4-15(5-3-14)21(24,25)26)20(32,10-30-12-27-11-29-30)17-7-6-16(22)8-18(17)23/h2-8,11-13,32H,9-10H2,1H3,(H,28,31)/t13-,20+/m0/s1
InChIKeyAEVZJVRDYWEPAZ-RNODOKPDSA-N
XLogP4.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 19036932
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 19004258
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54430493
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide (CID 15669912) is N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide is C[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide?
The InChIKey is AEVZJVRDYWEPAZ-RNODOKPDSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c1-13(9-28-19(31)14-2-4-15(5-3-14)21(24,25)26)20(32,10-30-12-27-11-29-30)17-7-6-16(22)8-18(17)23/h2-8,11-13,32H,9-10H2,1H3,(H,28,31)/t13-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide?
N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide has a molecular weight of 487.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 15669912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).