(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one

C19H21F6N3O3 — CID 122638157

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(C2(c3ccc(OC(F)(F)F)cc3)C=CNN2)CC1)C(F)(F)F
InChIInChI=1S/C19H21F6N3O3/c1-16(30,18(20,21)22)15(29)28-10-6-13(7-11-28)17(8-9-26-27-17)12-2-4-14(5-3-12)31-19(23,24)25/h2-5,8-9,13,26-27,30H,6-7,10-11H2,1H3/t16-,17?/m1/s1
InChIKeyBNNPBVJNRHLKDF-TZHYSIJRSA-N
MW453.38 g/mol
LogP2.95
Rot. Bonds4

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 122638157) has the molecular formula C19H21F6N3O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID122638157
Molecular FormulaC19H21F6N3O3
Molecular Weight453.38 g/mol
Exact Mass453.15
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(C2(c3ccc(OC(F)(F)F)cc3)C=CNN2)CC1)C(F)(F)F
InChIInChI=1S/C19H21F6N3O3/c1-16(30,18(20,21)22)15(29)28-10-6-13(7-11-28)17(8-9-26-27-17)12-2-4-14(5-3-12)31-19(23,24)25/h2-5,8-9,13,26-27,30H,6-7,10-11H2,1H3/t16-,17?/m1/s1
InChIKeyBNNPBVJNRHLKDF-TZHYSIJRSA-N
XLogP2.95
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-methoxyphenyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 118167076
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118167202
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-4-(trifluoromethoxy)benzamide
CID 95986148
2-(4-fluorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 60956642
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
3,3,3-trifluoro-1-[4-[2-(4-fluorophenyl)pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118167184
triazol-1-yl-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 167314568
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
methyl 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidine-4-carboxylate
CID 86977288
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 122638157) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one is C[C@@](O)(C(=O)N1CCC(C2(c3ccc(OC(F)(F)F)cc3)C=CNN2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is BNNPBVJNRHLKDF-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H21F6N3O3/c1-16(30,18(20,21)22)15(29)28-10-6-13(7-11-28)17(8-9-26-27-17)12-2-4-14(5-3-12)31-19(23,24)25/h2-5,8-9,13,26-27,30H,6-7,10-11H2,1H3/t16-,17?/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 453.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[3-[4-(trifluoromethoxy)phenyl]-1,2-dihydropyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 122638157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).