(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

C28H36F3N3S — CID 92501627

IUPAC(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1
InChIInChI=1S/C28H36F3N3S/c1-26(2)23(33-9-4-3-5-10-33)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)34(25(26)35)22-8-6-7-21(14-22)28(29,30)31/h6-8,14,18-20,23H,3-5,9-13,15-17H2,1-2H3/b32-24+/t18?,19?,20?,23-,27?/m0/s1
InChIKeyITUFTNDCJGEIMD-DHLMGKHISA-N
MW503.68 g/mol
LogP7.10
Rot. Bonds3

About (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (PubChem CID 92501627) has the molecular formula C28H36F3N3S and a molecular weight of 503.68 g/mol. Its IUPAC name is (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
PubChem CID92501627
Molecular FormulaC28H36F3N3S
Molecular Weight503.68 g/mol
Exact Mass503.26
IUPAC Name(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1
InChIInChI=1S/C28H36F3N3S/c1-26(2)23(33-9-4-3-5-10-33)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)34(25(26)35)22-8-6-7-21(14-22)28(29,30)31/h6-8,14,18-20,23H,3-5,9-13,15-17H2,1-2H3/b32-24+/t18?,19?,20?,23-,27?/m0/s1
InChIKeyITUFTNDCJGEIMD-DHLMGKHISA-N
XLogP7.10
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289301
(4S)-5-(1-adamantylimino)-3,3-dimethyl-4-thiomorpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 98291153
5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
CID 46289281
(4S)-4-piperidin-1-yl-2-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decane-1-thione
CID 92501691
(4R)-3-(1-adamantylimino)-2-(2-chlorophenyl)-4-pyrrolidin-1-yl-2-azaspiro[4.5]decane-1-thione
CID 98459580
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6527139
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
5,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 117017973
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The IUPAC name of (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (CID 92501627) is (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.
What is the SMILES notation for (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The canonical SMILES for (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1.
What is the InChIKey of (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The InChIKey is ITUFTNDCJGEIMD-DHLMGKHISA-N. The full InChI is InChI=1S/C28H36F3N3S/c1-26(2)23(33-9-4-3-5-10-33)24(32-27-15-18-11-19(16-27)13-20(12-18)17-27)34(25(26)35)22-8-6-7-21(14-22)28(29,30)31/h6-8,14,18-20,23H,3-5,9-13,15-17H2,1-2H3/b32-24+/t18?,19?,20?,23-,27?/m0/s1.
What are the key properties of (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione has a molecular weight of 503.68 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is sourced from PubChem (CID 92501627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).