1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one

C20H21F3N4O3S — CID 126745192

IUPAC1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one
SMILESC=C(Sc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1C)C(=O)N1CCC(O)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-12-17(26-14-3-5-16(6-4-14)30-20(21,22)23)24-11-25-18(12)31-13(2)19(29)27-9-7-15(28)8-10-27/h3-6,11,15,28H,2,7-10H2,1H3,(H,24,25,26)
InChIKeyODTXOLWCKKBNBK-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.02
Rot. Bonds6

About 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one

1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one (PubChem CID 126745192) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one
PubChem CID126745192
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one
SMILESC=C(Sc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1C)C(=O)N1CCC(O)CC1
InChIInChI=1S/C20H21F3N4O3S/c1-12-17(26-14-3-5-16(6-4-14)30-20(21,22)23)24-11-25-18(12)31-13(2)19(29)27-9-7-15(28)8-10-27/h3-6,11,15,28H,2,7-10H2,1H3,(H,24,25,26)
InChIKeyODTXOLWCKKBNBK-UHFFFAOYSA-N
XLogP4.02
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19149943
2-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetamide
CID 110901563
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 59983022
ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 68628228
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
4-N-(4-methylpiperazin-1-yl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19144115
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one (CID 126745192) is 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one is C=C(Sc1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1C)C(=O)N1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one?
The InChIKey is ODTXOLWCKKBNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-12-17(26-14-3-5-16(6-4-14)30-20(21,22)23)24-11-25-18(12)31-13(2)19(29)27-9-7-15(28)8-10-27/h3-6,11,15,28H,2,7-10H2,1H3,(H,24,25,26).
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one?
1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one has a molecular weight of 454.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-2-[5-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]sulfanylprop-2-en-1-one is sourced from PubChem (CID 126745192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).