ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

C23H32F3N5O2 — CID 170954039

IUPACethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
SMILESCC.CNC1(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCCC(O)C4)n3)c(C)c2)COC1
InChIInChI=1S/C21H26F3N5O2.C2H6/c1-13-8-14(20(25-2)11-31-12-20)5-6-17(13)27-19-26-9-16(21(22,23)24)18(28-19)29-7-3-4-15(30)10-29;1-2/h5-6,8-9,15,25,30H,3-4,7,10-12H2,1-2H3,(H,26,27,28);1-2H3
InChIKeyJLCBCXNMAXVELL-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.98
Rot. Bonds5

About ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170954039) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Nameethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
PubChem CID170954039
Molecular FormulaC23H32F3N5O2
Molecular Weight467.54 g/mol
Exact Mass467.25
IUPAC Nameethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
SMILESCC.CNC1(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCCC(O)C4)n3)c(C)c2)COC1
InChIInChI=1S/C21H26F3N5O2.C2H6/c1-13-8-14(20(25-2)11-31-12-20)5-6-17(13)27-19-26-9-16(21(22,23)24)18(28-19)29-7-3-4-15(30)10-29;1-2/h5-6,8-9,15,25,30H,3-4,7,10-12H2,1-2H3,(H,26,27,28);1-2H3
InChIKeyJLCBCXNMAXVELL-UHFFFAOYSA-N
XLogP3.98
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
CID 165402853
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
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
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
CID 170952507
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952516
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
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
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidin-3-ol
CID 80780024
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110
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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol (CID 170954039) is ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol is CC.CNC1(c2ccc(Nc3ncc(C(F)(F)F)c(N4CCCC(O)C4)n3)c(C)c2)COC1.
What is the InChIKey of ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is JLCBCXNMAXVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.C2H6/c1-13-8-14(20(25-2)11-31-12-20)5-6-17(13)27-19-26-9-16(21(22,23)24)18(28-19)29-7-3-4-15(30)10-29;1-2/h5-6,8-9,15,25,30H,3-4,7,10-12H2,1-2H3,(H,26,27,28);1-2H3.
What are the key properties of ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol?
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 467.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170954039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).