(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

C20H24F3N3O3S — CID 40780735

IUPAC(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
SMILESO=C(NC1CCCC1)[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/C20H24F3N3O3S/c21-20(22,23)10-4-3-7-12(8-10)26-16-13(18(29)24-11-5-1-2-6-11)9-14(27)17(28)15(16)25-19(26)30/h3-4,7-8,11,13-17,27-28H,1-2,5-6,9H2,(H,24,29)(H,25,30)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyFMOYCBXWWUGORP-HHARLNAUSA-N
MW443.49 g/mol
LogP1.94
Rot. Bonds3

About (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

(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 (PubChem CID 40780735) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40780735
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name(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
SMILESO=C(NC1CCCC1)[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/C20H24F3N3O3S/c21-20(22,23)10-4-3-7-12(8-10)26-16-13(18(29)24-11-5-1-2-6-11)9-14(27)17(28)15(16)25-19(26)30/h3-4,7-8,11,13-17,27-28H,1-2,5-6,9H2,(H,24,29)(H,25,30)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyFMOYCBXWWUGORP-HHARLNAUSA-N
XLogP1.94
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CCCC1)[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,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?
The InChIKey is FMOYCBXWWUGORP-HHARLNAUSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c21-20(22,23)10-4-3-7-12(8-10)26-16-13(18(29)24-11-5-1-2-6-11)9-14(27)17(28)15(16)25-19(26)30/h3-4,7-8,11,13-17,27-28H,1-2,5-6,9H2,(H,24,29)(H,25,30)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.49 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40780735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).