[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C19H22F3N3O3S — CID 121314580

IUPAC[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H22F3N3O3S/c1-11-8-9-12(15-23-17(29-24-15)18(2,3)27)10-25(11)16(26)13-6-4-5-7-14(13)28-19(20,21)22/h4-7,11-12,27H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyMBIBUCDOLLSHMQ-VXGBXAGGSA-N
MW429.46 g/mol
LogP4.07
Rot. Bonds4

About [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 121314580) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID121314580
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H22F3N3O3S/c1-11-8-9-12(15-23-17(29-24-15)18(2,3)27)10-25(11)16(26)13-6-4-5-7-14(13)28-19(20,21)22/h4-7,11-12,27H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyMBIBUCDOLLSHMQ-VXGBXAGGSA-N
XLogP4.07
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethoxyphenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 121305970
methyl 2-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidine-1-carbonyl]benzoate
CID 121305883
(2-aminophenyl)-[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]methanone
CID 145074212
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 121305901
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344978
[2-(2,2-difluoroethoxy)phenyl]-[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]-2-methylpiperidin-1-yl]methanone
CID 121344716
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121305922
[2-(difluoromethoxy)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
CID 121314187
(2-ethoxyphenyl)-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121314105
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 121314580) is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is C[C@@H]1CC[C@@H](c2nsc(C(C)(C)O)n2)CN1C(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MBIBUCDOLLSHMQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-11-8-9-12(15-23-17(29-24-15)18(2,3)27)10-25(11)16(26)13-6-4-5-7-14(13)28-19(20,21)22/h4-7,11-12,27H,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 429.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-thiadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 121314580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).