(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone

C27H27F3N4O3S — CID 74222412

IUPAC(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone
SMILESCOc1cccc(-c2nc(-n3nc(C(=O)N4CCC(O)CC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C27H27F3N4O3S/c1-15(2)24-22(16-5-4-6-19(13-16)37-3)31-26(38-24)34-21-8-7-17(27(28,29)30)14-20(21)23(32-34)25(36)33-11-9-18(35)10-12-33/h4-8,13-15,18,35H,9-12H2,1-3H3
InChIKeyIYMQMLOSWSKXBX-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.90
Rot. Bonds5

About (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone

(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone (PubChem CID 74222412) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone
PubChem CID74222412
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC Name(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone
SMILESCOc1cccc(-c2nc(-n3nc(C(=O)N4CCC(O)CC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C27H27F3N4O3S/c1-15(2)24-22(16-5-4-6-19(13-16)37-3)31-26(38-24)34-21-8-7-17(27(28,29)30)14-20(21)23(32-34)25(36)33-11-9-18(35)10-12-33/h4-8,13-15,18,35H,9-12H2,1-3H3
InChIKeyIYMQMLOSWSKXBX-UHFFFAOYSA-N
XLogP5.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide
CID 74222758
[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 118410867
[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanamine
CID 74222851
N-[[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-methylindazol-3-yl]methyl]propan-1-amine
CID 118410896
2-chloro-4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazole
CID 160973028
[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[2-methyl-5-(trifluoromethyl)triazol-4-yl]methanone
CID 167809726
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
1-[4-[[6-chloro-5-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-2-methylpropan-1-one
CID 90160554
[6-(3-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211283
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 2031425
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
N-[2-(3-methoxyphenoxy)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46451115

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone (CID 74222412) is (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone is COc1cccc(-c2nc(-n3nc(C(=O)N4CCC(O)CC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone?
The InChIKey is IYMQMLOSWSKXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-15(2)24-22(16-5-4-6-19(13-16)37-3)31-26(38-24)34-21-8-7-17(27(28,29)30)14-20(21)23(32-34)25(36)33-11-9-18(35)10-12-33/h4-8,13-15,18,35H,9-12H2,1-3H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone?
(4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone has a molecular weight of 544.60 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-5-(trifluoromethyl)indazol-3-yl]methanone is sourced from PubChem (CID 74222412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).