[(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]-morpholin-4-ylmethanone

C19H22F3N3O5S — CID 11940091

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]-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C19H22F3N3O5S/c20-19(21,22)30-11-3-1-10(2-4-11)25-15-12(17(28)24-5-7-29-8-6-24)9-13(26)16(27)14(15)23-18(25)31/h1-4,12-16,26-27H,5-9H2,(H,23,31)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMENJUJUQYLEWMB-QCODTGAPSA-N
MW461.46 g/mol
LogP0.62
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]-morpholin-4-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]-morpholin-4-ylmethanone (PubChem CID 11940091) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 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]-morpholin-4-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]-morpholin-4-ylmethanone
PubChem CID11940091
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
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]-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C19H22F3N3O5S/c20-19(21,22)30-11-3-1-10(2-4-11)25-15-12(17(28)24-5-7-29-8-6-24)9-13(26)16(27)14(15)23-18(25)31/h1-4,12-16,26-27H,5-9H2,(H,23,31)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyMENJUJUQYLEWMB-QCODTGAPSA-N
XLogP0.62
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-morpholin-4-ylmethanone with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780825
[(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
[(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone
CID 11940088
[(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone
CID 40780875
(3aR,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 11939737
(1R,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939738
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ium-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940033
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(2-piperidin-1-ylethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940034
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940067
(1S,2R,6R,7R,11R)-5-[(4-fluorophenyl)methyl]-11-hydroxy-3-(4-methoxyphenyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175251
1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 26744710
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991416

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]-morpholin-4-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]-morpholin-4-ylmethanone (CID 11940091) 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]-morpholin-4-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]-morpholin-4-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]-morpholin-4-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)N1CCOCC1.
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]-morpholin-4-ylmethanone?
The InChIKey is MENJUJUQYLEWMB-QCODTGAPSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c20-19(21,22)30-11-3-1-10(2-4-11)25-15-12(17(28)24-5-7-29-8-6-24)9-13(26)16(27)14(15)23-18(25)31/h1-4,12-16,26-27H,5-9H2,(H,23,31)/t12-,13-,14-,15-,16+/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]-morpholin-4-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]-morpholin-4-ylmethanone has a molecular weight of 461.46 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 11940091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).