4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione

C23H26F3N5O2S — CID 142929096

IUPAC4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione
SMILESCC1(C)C(=O)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H26F3N5O2S/c1-22(2)19(32)15-30(17-3-5-18(6-4-17)34-23(24,25)26)21(33)31(22)14-16-7-8-28-20(13-16)29-11-9-27-10-12-29/h3-8,13,27H,9-12,14-15H2,1-2H3
InChIKeyODVKICLETGKQPG-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.89
Rot. Bonds5

About 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione

4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione (PubChem CID 142929096) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione
PubChem CID142929096
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione
SMILESCC1(C)C(=O)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H26F3N5O2S/c1-22(2)19(32)15-30(17-3-5-18(6-4-17)34-23(24,25)26)21(33)31(22)14-16-7-8-28-20(13-16)29-11-9-27-10-12-29/h3-8,13,27H,9-12,14-15H2,1-2H3
InChIKeyODVKICLETGKQPG-UHFFFAOYSA-N
XLogP3.89
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione?
The IUPAC name of 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione (CID 142929096) is 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione.
What is the SMILES notation for 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione?
The canonical SMILES for 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione is CC1(C)C(=O)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCNCC2)c1.
What is the InChIKey of 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione?
The InChIKey is ODVKICLETGKQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-22(2)19(32)15-30(17-3-5-18(6-4-17)34-23(24,25)26)21(33)31(22)14-16-7-8-28-20(13-16)29-11-9-27-10-12-29/h3-8,13,27H,9-12,14-15H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione?
4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione has a molecular weight of 493.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-2,5-dione is sourced from PubChem (CID 142929096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).