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

C18H26F3N3O3 — CID 118166892

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2C2CCC(O)CC2)CC1)C(F)(F)F
InChIInChI=1S/C18H26F3N3O3/c1-17(27,18(19,20)21)16(26)23-10-7-12(8-11-23)15-6-9-22-24(15)13-2-4-14(25)5-3-13/h6,9,12-14,25,27H,2-5,7-8,10-11H2,1H3/t13?,14?,17-/m1/s1
InChIKeyFBQMRUCCNGLNGB-MQBCKMQZSA-N
MW389.42 g/mol
LogP2.38
Rot. Bonds3

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

(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118166892) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID118166892
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2C2CCC(O)CC2)CC1)C(F)(F)F
InChIInChI=1S/C18H26F3N3O3/c1-17(27,18(19,20)21)16(26)23-10-7-12(8-11-23)15-6-9-22-24(15)13-2-4-14(25)5-3-13/h6,9,12-14,25,27H,2-5,7-8,10-11H2,1H3/t13?,14?,17-/m1/s1
InChIKeyFBQMRUCCNGLNGB-MQBCKMQZSA-N
XLogP2.38
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.38
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-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 118166892) is (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is C[C@@](O)(C(=O)N1CCC(c2ccnn2C2CCC(O)CC2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is FBQMRUCCNGLNGB-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-17(27,18(19,20)21)16(26)23-10-7-12(8-11-23)15-6-9-22-24(15)13-2-4-14(25)5-3-13/h6,9,12-14,25,27H,2-5,7-8,10-11H2,1H3/t13?,14?,17-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-1-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 389.42 g/mol, XLogP of 2.38, 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-[4-[2-(4-hydroxycyclohexyl)pyrazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118166892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).