(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C21H20F3N3O4S — CID 40780837

IUPAC(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)27-17-14(19(30)25-11-4-2-1-3-5-11)10-15(28)18(29)16(17)26-20(27)32/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,32)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyVRKYRRRJBAVGJM-ZKXLYKBJSA-N
MW467.47 g/mol
LogP2.40
Rot. Bonds4

About (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780837) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID40780837
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21
InChIInChI=1S/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)27-17-14(19(30)25-11-4-2-1-3-5-11)10-15(28)18(29)16(17)26-20(27)32/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,32)/t14-,15-,16-,17-,18+/m1/s1
InChIKeyVRKYRRRJBAVGJM-ZKXLYKBJSA-N
XLogP2.40
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(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)-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
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-N-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940068
[(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
(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
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991424
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780728
(3aR,4R,6R,7R,7aR)-N-(2-acetamidoethyl)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780747

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780837) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(Nc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@@H]21.
What is the InChIKey of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is VRKYRRRJBAVGJM-ZKXLYKBJSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c22-21(23,24)31-13-8-6-12(7-9-13)27-17-14(19(30)25-11-4-2-1-3-5-11)10-15(28)18(29)16(17)26-20(27)32/h1-9,14-18,28-29H,10H2,(H,25,30)(H,26,32)/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 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-N-phenyl-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).