(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate

C18H19F4N3O3 — CID 126505648

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H19F4N3O3/c19-13-1-3-14(4-2-13)25-10-7-15(23-25)12-5-8-24(9-6-12)17(27)28-16(11-26)18(20,21)22/h1-4,7,10,12,16,26H,5-6,8-9,11H2
InChIKeyDQTQZHUBAOSSFL-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.25
Rot. Bonds4

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 126505648) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID126505648
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H19F4N3O3/c19-13-1-3-14(4-2-13)25-10-7-15(23-25)12-5-8-24(9-6-12)17(27)28-16(11-26)18(20,21)22/h1-4,7,10,12,16,26H,5-6,8-9,11H2
InChIKeyDQTQZHUBAOSSFL-UHFFFAOYSA-N
XLogP3.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 126505648) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is DQTQZHUBAOSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c19-13-1-3-14(4-2-13)25-10-7-15(23-25)12-5-8-24(9-6-12)17(27)28-16(11-26)18(20,21)22/h1-4,7,10,12,16,26H,5-6,8-9,11H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 401.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(4-fluorophenyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).