1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one

C28H34F3N5O2S — CID 142257357

IUPAC1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNC(O)CCCCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1
InChIInChI=1S/C28H34F3N5O2S/c29-28(30,31)22-15-13-21(14-16-22)20-39-27-34-33-24(36(27)23-8-2-1-3-9-23)10-4-5-11-25(37)32-17-7-19-35-18-6-12-26(35)38/h1-3,8-9,13-16,25,32,37H,4-7,10-12,17-20H2
InChIKeySUFQWLOEWBEGHY-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.21
Rot. Bonds14

About 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one

1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one (PubChem CID 142257357) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one
PubChem CID142257357
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC Name1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNC(O)CCCCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1
InChIInChI=1S/C28H34F3N5O2S/c29-28(30,31)22-15-13-21(14-16-22)20-39-27-34-33-24(36(27)23-8-2-1-3-9-23)10-4-5-11-25(37)32-17-7-19-35-18-6-12-26(35)38/h1-3,8-9,13-16,25,32,37H,4-7,10-12,17-20H2
InChIKeySUFQWLOEWBEGHY-UHFFFAOYSA-N
XLogP5.21
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one (CID 142257357) is 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNC(O)CCCCc1nnc(SCc2ccc(C(F)(F)F)cc2)n1-c1ccccc1.
What is the InChIKey of 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is SUFQWLOEWBEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c29-28(30,31)22-15-13-21(14-16-22)20-39-27-34-33-24(36(27)23-8-2-1-3-9-23)10-4-5-11-25(37)32-17-7-19-35-18-6-12-26(35)38/h1-3,8-9,13-16,25,32,37H,4-7,10-12,17-20H2.
What are the key properties of 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one?
1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 561.67 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-hydroxy-5-[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pentyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 142257357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).