(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C25H34F3N5S — CID 126565818

IUPAC(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1C1CCCCC1
InChIInChI=1S/C25H34F3N5S/c1-31-23(18-6-3-2-4-7-18)29-30-24(31)34-15-5-13-32-16-19-12-14-33(22(19)17-32)21-10-8-20(9-11-21)25(26,27)28/h8-11,18-19,22H,2-7,12-17H2,1H3/t19-,22+/m1/s1
InChIKeyQRRCESJWXMIGPS-KNQAVFIVSA-N
MW493.64 g/mol
LogP5.57
Rot. Bonds7

About (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126565818) has the molecular formula C25H34F3N5S and a molecular weight of 493.64 g/mol. Its IUPAC name is (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126565818
Molecular FormulaC25H34F3N5S
Molecular Weight493.64 g/mol
Exact Mass493.25
IUPAC Name(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1C1CCCCC1
InChIInChI=1S/C25H34F3N5S/c1-31-23(18-6-3-2-4-7-18)29-30-24(31)34-15-5-13-32-16-19-12-14-33(22(19)17-32)21-10-8-20(9-11-21)25(26,27)28/h8-11,18-19,22H,2-7,12-17H2,1H3/t19-,22+/m1/s1
InChIKeyQRRCESJWXMIGPS-KNQAVFIVSA-N
XLogP5.57
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126565818) is (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2C[C@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@H]3C2)nnc1C1CCCCC1.
What is the InChIKey of (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is QRRCESJWXMIGPS-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H34F3N5S/c1-31-23(18-6-3-2-4-7-18)29-30-24(31)34-15-5-13-32-16-19-12-14-33(22(19)17-32)21-10-8-20(9-11-21)25(26,27)28/h8-11,18-19,22H,2-7,12-17H2,1H3/t19-,22+/m1/s1.
What are the key properties of (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 493.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[3-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126565818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).