5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C26H22ClF6N5O4 — CID 160752621

IUPAC5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1noc([C@](C)(CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H22ClF6N5O4/c1-14-34-22(42-36-14)24(2,16-4-3-5-17(10-16)25(28,29)30)11-19(39)12-38-23(41)37(13-20(40)26(31,32)33)21(35-38)15-6-8-18(27)9-7-15/h3-10,20,40H,11-13H2,1-2H3/t20-,24+/m0/s1
InChIKeyRXAHNNFHRIILKZ-GBXCKJPGSA-N
MW617.93 g/mol
LogP4.96
Rot. Bonds9

About 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 160752621) has the molecular formula C26H22ClF6N5O4 and a molecular weight of 617.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID160752621
Molecular FormulaC26H22ClF6N5O4
Molecular Weight617.93 g/mol
Exact Mass617.13
IUPAC Name5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCc1noc([C@](C)(CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H22ClF6N5O4/c1-14-34-22(42-36-14)24(2,16-4-3-5-17(10-16)25(28,29)30)11-19(39)12-38-23(41)37(13-20(40)26(31,32)33)21(35-38)15-6-8-18(27)9-7-15/h3-10,20,40H,11-13H2,1-2H3/t20-,24+/m0/s1
InChIKeyRXAHNNFHRIILKZ-GBXCKJPGSA-N
XLogP4.96
TPSA116.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 160752621) is 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is Cc1noc([C@](C)(CC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is RXAHNNFHRIILKZ-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H22ClF6N5O4/c1-14-34-22(42-36-14)24(2,16-4-3-5-17(10-16)25(28,29)30)11-19(39)12-38-23(41)37(13-20(40)26(31,32)33)21(35-38)15-6-8-18(27)9-7-15/h3-10,20,40H,11-13H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 617.93 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160752621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).