(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C21H23ClF3N3O3 — CID 155058062

IUPAC(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1C1(c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15?,19-/m1/s1
InChIKeyHIWWRXWZPPJICD-ABOPCJKASA-N
MW457.88 g/mol
LogP4.22
Rot. Bonds4

About (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 155058062) has the molecular formula C21H23ClF3N3O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID155058062
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.88 g/mol
Exact Mass457.14
IUPAC Name(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1C1(c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15?,19-/m1/s1
InChIKeyHIWWRXWZPPJICD-ABOPCJKASA-N
XLogP4.22
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

(2R)-1-[(3S,4S)-4-[2-(4-chlorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118167127
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1-methylazetidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 171087105
1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 122643886
3,3,3-trifluoro-2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704226
4-[5-[3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-1-yl]benzonitrile
CID 123227617
(2R)-1-[(7R)-1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527159
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(4-methylphenyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 91810364
azetidin-1-yl-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 123489752
1-[4-[(3S)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 51137256
(2R)-3,3,3-trifluoro-1-[4-[1-(4-fluorophenyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118167131
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110334636
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7558933

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 155058062) is (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1C1(c2nnc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is HIWWRXWZPPJICD-ABOPCJKASA-N. The full InChI is InChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15?,19-/m1/s1.
What are the key properties of (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 457.88 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-4-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclopropyl]-3-methylpiperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 155058062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).