5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

C23H23ClF3N3OS — CID 46289281

IUPAC5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)C1N1CCOCC1
InChIInChI=1S/C23H23ClF3N3OS/c1-22(2)19(29-10-12-31-13-11-29)20(28-17-8-6-16(24)7-9-17)30(21(22)32)18-5-3-4-15(14-18)23(25,26)27/h3-9,14,19H,10-13H2,1-2H3/b28-20+
InChIKeyYHWJLVDXSJWGSF-VFCFBJKWSA-N
MW481.97 g/mol
LogP5.96
Rot. Bonds3

About 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione

5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (PubChem CID 46289281) has the molecular formula C23H23ClF3N3OS and a molecular weight of 481.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
PubChem CID46289281
Molecular FormulaC23H23ClF3N3OS
Molecular Weight481.97 g/mol
Exact Mass481.12
IUPAC Name5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
SMILESCC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)C1N1CCOCC1
InChIInChI=1S/C23H23ClF3N3OS/c1-22(2)19(29-10-12-31-13-11-29)20(28-17-8-6-16(24)7-9-17)30(21(22)32)18-5-3-4-15(14-18)23(25,26)27/h3-9,14,19H,10-13H2,1-2H3/b28-20+
InChIKeyYHWJLVDXSJWGSF-VFCFBJKWSA-N
XLogP5.96
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4R)-5-(1-adamantylimino)-3,3-dimethyl-4-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione
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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
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CID 92501691
4-[6-chloro-3-[3-(trifluoromethyl)phenyl]-2H-1,3,5-triazin-4-yl]morpholine
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(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
(2S,6R,7R)-7-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51375559
3-(4-chlorophenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110570484
5,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 117017973
(3aR,6aS)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The IUPAC name of 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione (CID 46289281) is 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)C1N1CCOCC1.
What is the InChIKey of 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
The InChIKey is YHWJLVDXSJWGSF-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H23ClF3N3OS/c1-22(2)19(29-10-12-31-13-11-29)20(28-17-8-6-16(24)7-9-17)30(21(22)32)18-5-3-4-15(14-18)23(25,26)27/h3-9,14,19H,10-13H2,1-2H3/b28-20+.
What are the key properties of 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione?
5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione has a molecular weight of 481.97 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)imino-3,3-dimethyl-4-morpholin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-thione is sourced from PubChem (CID 46289281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).