4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol

C26H36F3N5OS — CID 126565861

IUPAC4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1C1CCC(O)CC1
InChIInChI=1S/C26H36F3N5OS/c1-25-12-14-34(20-8-6-19(7-9-20)26(27,28)29)22(25)16-33(17-25)13-3-15-36-24-31-30-23(32(24)2)18-4-10-21(35)11-5-18/h6-9,18,21-22,35H,3-5,10-17H2,1-2H3/t18?,21?,22-,25+/m0/s1
InChIKeySJQWQAHRTHBPAE-OURWBUIQSA-N
MW523.67 g/mol
LogP4.94
Rot. Bonds7

About 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol

4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 126565861) has the molecular formula C26H36F3N5OS and a molecular weight of 523.67 g/mol. Its IUPAC name is 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID126565861
Molecular FormulaC26H36F3N5OS
Molecular Weight523.67 g/mol
Exact Mass523.26
IUPAC Name4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1C1CCC(O)CC1
InChIInChI=1S/C26H36F3N5OS/c1-25-12-14-34(20-8-6-19(7-9-20)26(27,28)29)22(25)16-33(17-25)13-3-15-36-24-31-30-23(32(24)2)18-4-10-21(35)11-5-18/h6-9,18,21-22,35H,3-5,10-17H2,1-2H3/t18?,21?,22-,25+/m0/s1
InChIKeySJQWQAHRTHBPAE-OURWBUIQSA-N
XLogP4.94
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol (CID 126565861) is 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol is Cn1c(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)nnc1C1CCC(O)CC1.
What is the InChIKey of 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is SJQWQAHRTHBPAE-OURWBUIQSA-N. The full InChI is InChI=1S/C26H36F3N5OS/c1-25-12-14-34(20-8-6-19(7-9-20)26(27,28)29)22(25)16-33(17-25)13-3-15-36-24-31-30-23(32(24)2)18-4-10-21(35)11-5-18/h6-9,18,21-22,35H,3-5,10-17H2,1-2H3/t18?,21?,22-,25+/m0/s1.
What are the key properties of 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol?
4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 523.67 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 126565861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).