(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one

C19H28F3N3O3 — CID 118166994

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1C1CCC(O)CC1
InChIInChI=1S/C19H28F3N3O3/c1-12-11-24(17(27)18(2,28)19(20,21)22)10-8-15(12)16-7-9-23-25(16)13-3-5-14(26)6-4-13/h7,9,12-15,26,28H,3-6,8,10-11H2,1-2H3/t12-,13?,14?,15+,18-/m1/s1
InChIKeyAPTWWEROKISADL-XKKOKPIVSA-N
MW403.45 g/mol
LogP2.62
Rot. Bonds3

About (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118166994) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
PubChem CID118166994
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1C1CCC(O)CC1
InChIInChI=1S/C19H28F3N3O3/c1-12-11-24(17(27)18(2,28)19(20,21)22)10-8-15(12)16-7-9-23-25(16)13-3-5-14(26)6-4-13/h7,9,12-15,26,28H,3-6,8,10-11H2,1-2H3/t12-,13?,14?,15+,18-/m1/s1
InChIKeyAPTWWEROKISADL-XKKOKPIVSA-N
XLogP2.62
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one (CID 118166994) is (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CC[C@@H]1c1ccnn1C1CCC(O)CC1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is APTWWEROKISADL-XKKOKPIVSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-12-11-24(17(27)18(2,28)19(20,21)22)10-8-15(12)16-7-9-23-25(16)13-3-5-14(26)6-4-13/h7,9,12-15,26,28H,3-6,8,10-11H2,1-2H3/t12-,13?,14?,15+,18-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 403.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-1-[(3S,4S)-4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]-3-methylpiperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118166994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).