1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione

C21H29F3N6O4S — CID 156590547

IUPAC1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
SMILESCN1CC(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)C(=O)N(C)C1=O
InChIInChI=1S/C21H29F3N6O4S/c1-26-14-17(19(31)27(2)20(26)32)35(33,34)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13,16-17H,5-12,14H2,1-2H3
InChIKeyTVVCWSPPGTYSEQ-UHFFFAOYSA-N
MW518.56 g/mol
LogP0.91
Rot. Bonds4

About 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione

1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione (PubChem CID 156590547) has the molecular formula C21H29F3N6O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
PubChem CID156590547
Molecular FormulaC21H29F3N6O4S
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
SMILESCN1CC(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)C(=O)N(C)C1=O
InChIInChI=1S/C21H29F3N6O4S/c1-26-14-17(19(31)27(2)20(26)32)35(33,34)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13,16-17H,5-12,14H2,1-2H3
InChIKeyTVVCWSPPGTYSEQ-UHFFFAOYSA-N
XLogP0.91
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 91811655
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
(3-methoxy-1-methylpyrazol-4-yl)-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 126851965
N-methyl-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]methanesulfonamide
CID 171702378
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
CID 77426684
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide
CID 125423927
1-[(1-cyclopropylpiperidin-3-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24876993
1-(2,5-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 9111459

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione (CID 156590547) is 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione is CN1CC(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione?
The InChIKey is TVVCWSPPGTYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O4S/c1-26-14-17(19(31)27(2)20(26)32)35(33,34)30-7-5-16(6-8-30)28-9-11-29(12-10-28)18-4-3-15(13-25-18)21(22,23)24/h3-4,13,16-17H,5-12,14H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione?
1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione has a molecular weight of 518.56 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]sulfonyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156590547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).