1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione

C40H54ClF3N8O2S — CID 170954056

IUPAC1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
SMILESCN1CCN(c2cccc(Cl)c2)CC1.Cc1cc(SNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1.O=C1CCCC(=O)N1
InChIInChI=1S/C24H32F3N5S.C11H15ClN2.C5H7NO2/c1-16-7-6-12-32(15-16)22-20(24(25,26)27)14-28-23(30-22)29-21-11-10-19(13-17(21)2)33-31-18-8-4-3-5-9-18;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11;7-4-2-1-3-5(8)6-4/h10-11,13-14,16,18,31H,3-9,12,15H2,1-2H3,(H,28,29,30);2-4,9H,5-8H2,1H3;1-3H2,(H,6,7,8)
InChIKeyRKFGKCFTHHSSQK-UHFFFAOYSA-N
MW803.44 g/mol
LogP8.62
Rot. Bonds7

About 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione

1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione (PubChem CID 170954056) has the molecular formula C40H54ClF3N8O2S and a molecular weight of 803.44 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
PubChem CID170954056
Molecular FormulaC40H54ClF3N8O2S
Molecular Weight803.44 g/mol
Exact Mass802.37
IUPAC Name1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
SMILESCN1CCN(c2cccc(Cl)c2)CC1.Cc1cc(SNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1.O=C1CCCC(=O)N1
InChIInChI=1S/C24H32F3N5S.C11H15ClN2.C5H7NO2/c1-16-7-6-12-32(15-16)22-20(24(25,26)27)14-28-23(30-22)29-21-11-10-19(13-17(21)2)33-31-18-8-4-3-5-9-18;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11;7-4-2-1-3-5(8)6-4/h10-11,13-14,16,18,31H,3-9,12,15H2,1-2H3,(H,28,29,30);2-4,9H,5-8H2,1H3;1-3H2,(H,6,7,8)
InChIKeyRKFGKCFTHHSSQK-UHFFFAOYSA-N
XLogP8.62
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.44
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-4-methylpiperazine;N-cyclohexyl-4-[[4-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylbenzenesulfonamide;piperidine-2,6-dione
CID 170952494
[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
CID 170952507
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952516
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916659
4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine
CID 170952616
3,5-dimethyl-1-[2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170953758
4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 123924474
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(3-methylpiperidin-1-yl)pyrimidine
CID 112863132

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione?
The IUPAC name of 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione (CID 170954056) is 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione is CN1CCN(c2cccc(Cl)c2)CC1.Cc1cc(SNC2CCCCC2)ccc1Nc1ncc(C(F)(F)F)c(N2CCCC(C)C2)n1.O=C1CCCC(=O)N1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione?
The InChIKey is RKFGKCFTHHSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5S.C11H15ClN2.C5H7NO2/c1-16-7-6-12-32(15-16)22-20(24(25,26)27)14-28-23(30-22)29-21-11-10-19(13-17(21)2)33-31-18-8-4-3-5-9-18;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11;7-4-2-1-3-5(8)6-4/h10-11,13-14,16,18,31H,3-9,12,15H2,1-2H3,(H,28,29,30);2-4,9H,5-8H2,1H3;1-3H2,(H,6,7,8).
What are the key properties of 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione?
1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione has a molecular weight of 803.44 g/mol, XLogP of 8.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione is sourced from PubChem (CID 170954056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).