(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one

C18H18F6N4O2 — CID 118166992

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C18H18F6N4O2/c1-16(30,18(22,23)24)15(29)27-8-5-11(6-9-27)13-4-7-26-28(13)14-3-2-12(10-25-14)17(19,20)21/h2-4,7,10-11,30H,5-6,8-9H2,1H3/t16-/m1/s1
InChIKeyVEMULYZASTWXCZ-MRXNPFEDSA-N
MW436.36 g/mol
LogP3.31
Rot. Bonds3

About (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 118166992) has the molecular formula C18H18F6N4O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID118166992
Molecular FormulaC18H18F6N4O2
Molecular Weight436.36 g/mol
Exact Mass436.13
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C18H18F6N4O2/c1-16(30,18(22,23)24)15(29)27-8-5-11(6-9-27)13-4-7-26-28(13)14-3-2-12(10-25-14)17(19,20)21/h2-4,7,10-11,30H,5-6,8-9H2,1H3/t16-/m1/s1
InChIKeyVEMULYZASTWXCZ-MRXNPFEDSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 118166992) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-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-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one is C[C@@](O)(C(=O)N1CCC(c2ccnn2-c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is VEMULYZASTWXCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F6N4O2/c1-16(30,18(22,23)24)15(29)27-8-5-11(6-9-27)13-4-7-26-28(13)14-3-2-12(10-25-14)17(19,20)21/h2-4,7,10-11,30H,5-6,8-9H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 436.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 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-[2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118166992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).