[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium

C20H21ClF3N3O2S — CID 135958603

IUPAC[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC1=C(C(=O)OC(F)(F)F)C(c2cccc(Cl)c2)C(=C=[N-])C(=S)N1
InChIInChI=1S/C15H9ClF3N2O2S.C5H11N/c1-7-11(14(22)23-15(17,18)19)12(10(6-20)13(24)21-7)8-3-2-4-9(16)5-8;1-2-4-6-5-3-1/h2-5,12H,1H3,(H,21,24);6H,1-5H2/q-1;/p+1
InChIKeyBCYRMPSNNHQFMM-UHFFFAOYSA-O
MW459.92 g/mol
LogP3.59
Rot. Bonds2

About [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium

[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium (PubChem CID 135958603) has the molecular formula C20H21ClF3N3O2S and a molecular weight of 459.92 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium
PubChem CID135958603
Molecular FormulaC20H21ClF3N3O2S
Molecular Weight459.92 g/mol
Exact Mass459.10
IUPAC Name[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC1=C(C(=O)OC(F)(F)F)C(c2cccc(Cl)c2)C(=C=[N-])C(=S)N1
InChIInChI=1S/C15H9ClF3N2O2S.C5H11N/c1-7-11(14(22)23-15(17,18)19)12(10(6-20)13(24)21-7)8-3-2-4-9(16)5-8;1-2-4-6-5-3-1/h2-5,12H,1H3,(H,21,24);6H,1-5H2/q-1;/p+1
InChIKeyBCYRMPSNNHQFMM-UHFFFAOYSA-O
XLogP3.59
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium?
The IUPAC name of [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium (CID 135958603) is [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium.
What is the SMILES notation for [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium?
The canonical SMILES for [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium is C1CC[NH2+]CC1.CC1=C(C(=O)OC(F)(F)F)C(c2cccc(Cl)c2)C(=C=[N-])C(=S)N1.
What is the InChIKey of [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium?
The InChIKey is BCYRMPSNNHQFMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H9ClF3N2O2S.C5H11N/c1-7-11(14(22)23-15(17,18)19)12(10(6-20)13(24)21-7)8-3-2-4-9(16)5-8;1-2-4-6-5-3-1/h2-5,12H,1H3,(H,21,24);6H,1-5H2/q-1;/p+1.
What are the key properties of [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium?
[4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium has a molecular weight of 459.92 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-6-methyl-2-sulfanylidene-5-(trifluoromethoxycarbonyl)-1,4-dihydropyridin-3-ylidene]methylideneazanide;piperidin-1-ium is sourced from PubChem (CID 135958603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).