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

C22H22F3N3O3S — CID 163169629

IUPAC(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]21
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32)/t15-,16+,17-,18+,19-/m0/s1
InChIKeyUVJIWMSBBCXLSV-APAFKAMOSA-N
MW465.50 g/mol
LogP2.20
Rot. Bonds4

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

(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 163169629) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
PubChem CID163169629
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]21
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32)/t15-,16+,17-,18+,19-/m0/s1
InChIKeyUVJIWMSBBCXLSV-APAFKAMOSA-N
XLogP2.20
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780850
(3aR,4R,6R,7R,7aR)-N-cyclopentyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780735
3-(3-cyanophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736889
(3aS,4R,6R,7R,7aR)-3-(3-cyanophenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163152028
2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
CID 11940040
3-(3-cyanophenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736909
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736886
(3aR,4S,6R,7R,7aS)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 162804792
(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
3-(3-chloro-4-methylphenyl)-6,7-dihydroxy-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736848
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The IUPAC name of (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 163169629) is (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]21.
What is the InChIKey of (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
The InChIKey is UVJIWMSBBCXLSV-APAFKAMOSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)13-7-4-8-14(9-13)28-18-15(10-16(29)19(30)17(18)27-21(28)32)20(31)26-11-12-5-2-1-3-6-12/h1-9,15-19,29-30H,10-11H2,(H,26,31)(H,27,32)/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?
(3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7R,7aS)-N-benzyl-6,7-dihydroxy-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163169629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).