2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol

C22H25F3N6OS — CID 53353427

IUPAC2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
SMILESCc1nsc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1
InChIInChI=1S/C22H25F3N6OS/c1-13-26-20(33-30-13)31-10-8-16(9-11-31)27-19-28-17(12-18(29-19)21(2,3)32)14-4-6-15(7-5-14)22(23,24)25/h4-7,12,16,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyYTGILWYQPQZGKX-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol

2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol (PubChem CID 53353427) has the molecular formula C22H25F3N6OS and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
PubChem CID53353427
Molecular FormulaC22H25F3N6OS
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
SMILESCc1nsc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1
InChIInChI=1S/C22H25F3N6OS/c1-13-26-20(33-30-13)31-10-8-16(9-11-31)27-19-28-17(12-18(29-19)21(2,3)32)14-4-6-15(7-5-14)22(23,24)25/h4-7,12,16,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyYTGILWYQPQZGKX-UHFFFAOYSA-N
XLogP4.63
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[(3R)-3-methyl-1-(2-methylpyrimidin-4-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
CID 162545529
8-(3,4-difluorophenyl)-6-methyl-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53354016
2-[2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol
CID 58398041
N-[1-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 67343081
8-(3-chloro-4-fluorophenyl)-6-fluoro-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53354216
4-(4-chlorophenyl)-N-cyclohexyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821955
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 53354732
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907749
3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157342821
5-[4-(fluoromethyl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 126790732
N-[[2-(cyclopentylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 77193867
N-cyclopropyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxamide
CID 163345339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol (CID 53353427) is 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol is Cc1nsc(N2CCC(Nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(C)(C)O)n3)CC2)n1.
What is the InChIKey of 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
The InChIKey is YTGILWYQPQZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6OS/c1-13-26-20(33-30-13)31-10-8-16(9-11-31)27-19-28-17(12-18(29-19)21(2,3)32)14-4-6-15(7-5-14)22(23,24)25/h4-7,12,16,32H,8-11H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol?
2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol has a molecular weight of 478.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 53353427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).