[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

C14H18F3N5O4S — CID 40646468

IUPAC[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)cn1
InChIInChI=1S/C14H18F3N5O4S/c1-20-9-11(7-19-20)27(25,26)21-6-2-3-10(8-21)12(23)22-13(24,4-5-18-22)14(15,16)17/h5,7,9-10,24H,2-4,6,8H2,1H3/t10-,13-/m1/s1
InChIKeyVDRKFMBVDJRXKB-ZWNOBZJWSA-N
MW409.39 g/mol
LogP0.29
Rot. Bonds3

About [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 40646468) has the molecular formula C14H18F3N5O4S and a molecular weight of 409.39 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID40646468
Molecular FormulaC14H18F3N5O4S
Molecular Weight409.39 g/mol
Exact Mass409.10
IUPAC Name[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)cn1
InChIInChI=1S/C14H18F3N5O4S/c1-20-9-11(7-19-20)27(25,26)21-6-2-3-10(8-21)12(23)22-13(24,4-5-18-22)14(15,16)17/h5,7,9-10,24H,2-4,6,8H2,1H3/t10-,13-/m1/s1
InChIKeyVDRKFMBVDJRXKB-ZWNOBZJWSA-N
XLogP0.29
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 40646468) is [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3N=CC[C@@]3(O)C(F)(F)F)C2)cn1.
What is the InChIKey of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is VDRKFMBVDJRXKB-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H18F3N5O4S/c1-20-9-11(7-19-20)27(25,26)21-6-2-3-10(8-21)12(23)22-13(24,4-5-18-22)14(15,16)17/h5,7,9-10,24H,2-4,6,8H2,1H3/t10-,13-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 409.39 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[(3R)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 40646468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).