6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C21H21F3N4O3S — CID 74736877

IUPAC6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)12-4-1-5-13(7-12)28-17-14(8-15(29)18(30)16(17)27-20(28)32)19(31)26-10-11-3-2-6-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,32)
InChIKeyKSDYALWLBFNZCC-UHFFFAOYSA-N
MW466.49 g/mol
LogP1.59
Rot. Bonds4

About 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736877) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID74736877
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)12-4-1-5-13(7-12)28-17-14(8-15(29)18(30)16(17)27-20(28)32)19(31)26-10-11-3-2-6-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,32)
InChIKeyKSDYALWLBFNZCC-UHFFFAOYSA-N
XLogP1.59
TPSA97.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.59
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)-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
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
(3aR,4R,6R,7R,7aR)-3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40722364
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780800
(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780840
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 73147416
1-[6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
CID 74507486
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 74579755
3-(4-fluorophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74714295
N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736916
(3aS,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 162840781

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736877) is 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1cccnc1)C1CC(O)C(O)C2NC(=S)N(c3cccc(C(F)(F)F)c3)C12.
What is the InChIKey of 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is KSDYALWLBFNZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-21(23,24)12-4-1-5-13(7-12)28-17-14(8-15(29)18(30)16(17)27-20(28)32)19(31)26-10-11-3-2-6-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,32).
What are the key properties of 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).