(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one

C17H22F3N5O2 — CID 97316422

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
SMILESCc1cnn(C2CCN(C(=O)C[C@](O)(c3nccn3C)C(F)(F)F)CC2)c1
InChIInChI=1S/C17H22F3N5O2/c1-12-10-22-25(11-12)13-3-6-24(7-4-13)14(26)9-16(27,17(18,19)20)15-21-5-8-23(15)2/h5,8,10-11,13,27H,3-4,6-7,9H2,1-2H3/t16-/m0/s1
InChIKeyJUEJWZOIBXAJKW-INIZCTEOSA-N
MW385.39 g/mol
LogP1.93
Rot. Bonds4

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one (PubChem CID 97316422) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
PubChem CID97316422
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
SMILESCc1cnn(C2CCN(C(=O)C[C@](O)(c3nccn3C)C(F)(F)F)CC2)c1
InChIInChI=1S/C17H22F3N5O2/c1-12-10-22-25(11-12)13-3-6-24(7-4-13)14(26)9-16(27,17(18,19)20)15-21-5-8-23(15)2/h5,8,10-11,13,27H,3-4,6-7,9H2,1-2H3/t16-/m0/s1
InChIKeyJUEJWZOIBXAJKW-INIZCTEOSA-N
XLogP1.93
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one (CID 97316422) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one is Cc1cnn(C2CCN(C(=O)C[C@](O)(c3nccn3C)C(F)(F)F)CC2)c1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one?
The InChIKey is JUEJWZOIBXAJKW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-12-10-22-25(11-12)13-3-6-24(7-4-13)14(26)9-16(27,17(18,19)20)15-21-5-8-23(15)2/h5,8,10-11,13,27H,3-4,6-7,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one has a molecular weight of 385.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97316422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).