4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine

C15H19F4N3S — CID 162565875

IUPAC4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine
SMILESCn1nc([C@H]2CC=C(CN3CCC(F)CC3)S2)cc1C(F)(F)F
InChIInChI=1S/C15H19F4N3S/c1-21-14(15(17,18)19)8-12(20-21)13-3-2-11(23-13)9-22-6-4-10(16)5-7-22/h2,8,10,13H,3-7,9H2,1H3/t13-/m1/s1
InChIKeyFZXSJCAYNMDSIA-CYBMUJFWSA-N
MW349.40 g/mol
LogP3.93
Rot. Bonds3

About 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine

4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine (PubChem CID 162565875) has the molecular formula C15H19F4N3S and a molecular weight of 349.40 g/mol. Its IUPAC name is 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine
PubChem CID162565875
Molecular FormulaC15H19F4N3S
Molecular Weight349.40 g/mol
Exact Mass349.12
IUPAC Name4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine
SMILESCn1nc([C@H]2CC=C(CN3CCC(F)CC3)S2)cc1C(F)(F)F
InChIInChI=1S/C15H19F4N3S/c1-21-14(15(17,18)19)8-12(20-21)13-3-2-11(23-13)9-22-6-4-10(16)5-7-22/h2,8,10,13H,3-7,9H2,1H3/t13-/m1/s1
InChIKeyFZXSJCAYNMDSIA-CYBMUJFWSA-N
XLogP3.93
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine?
The IUPAC name of 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine (CID 162565875) is 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine.
What is the SMILES notation for 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine?
The canonical SMILES for 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine is Cn1nc([C@H]2CC=C(CN3CCC(F)CC3)S2)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine?
The InChIKey is FZXSJCAYNMDSIA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19F4N3S/c1-21-14(15(17,18)19)8-12(20-21)13-3-2-11(23-13)9-22-6-4-10(16)5-7-22/h2,8,10,13H,3-7,9H2,1H3/t13-/m1/s1.
What are the key properties of 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine?
4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine has a molecular weight of 349.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[[(2R)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydrothiophen-5-yl]methyl]piperidine is sourced from PubChem (CID 162565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).