[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

C20H24F3N3O4S — CID 40780862

IUPAC[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21)N1CCCCC1
InChIInChI=1S/C20H24F3N3O4S/c21-20(22,23)30-12-6-4-11(5-7-12)26-16-13(18(29)25-8-2-1-3-9-25)10-14(27)17(28)15(16)24-19(26)31/h4-7,13-17,27-28H,1-3,8-10H2,(H,24,31)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyOMSATJPZWAQYCF-HHARLNAUSA-N
MW459.49 g/mol
LogP1.77
Rot. Bonds3

About [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone

[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 40780862) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
PubChem CID40780862
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21)N1CCCCC1
InChIInChI=1S/C20H24F3N3O4S/c21-20(22,23)30-12-6-4-11(5-7-12)26-16-13(18(29)25-8-2-1-3-9-25)10-14(27)17(28)15(16)24-19(26)31/h4-7,13-17,27-28H,1-3,8-10H2,(H,24,31)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyOMSATJPZWAQYCF-HHARLNAUSA-N
XLogP1.77
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone (CID 40780862) is [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is O=C([C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21)N1CCCCC1.
What is the InChIKey of [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is OMSATJPZWAQYCF-HHARLNAUSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c21-20(22,23)30-12-6-4-11(5-7-12)26-16-13(18(29)25-8-2-1-3-9-25)10-14(27)17(28)15(16)24-19(26)31/h4-7,13-17,27-28H,1-3,8-10H2,(H,24,31)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone?
[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 459.49 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 40780862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).