(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine

C15H18F3N3O4S — CID 164631094

IUPAC(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine
SMILESCO[C@H]1CCCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)oc2C)C1
InChIInChI=1S/C15H18F3N3O4S/c1-9-13(26(22,23)21-5-3-4-10(8-21)24-2)7-12(25-9)11-6-14(20-19-11)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNZTZBSNFWKDHHI-JTQLQIEISA-N
MW393.39 g/mol
LogP2.80
Rot. Bonds4

About (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine

(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine (PubChem CID 164631094) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine
PubChem CID164631094
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine
SMILESCO[C@H]1CCCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)oc2C)C1
InChIInChI=1S/C15H18F3N3O4S/c1-9-13(26(22,23)21-5-3-4-10(8-21)24-2)7-12(25-9)11-6-14(20-19-11)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNZTZBSNFWKDHHI-JTQLQIEISA-N
XLogP2.80
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine?
The IUPAC name of (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine (CID 164631094) is (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine.
What is the SMILES notation for (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine?
The canonical SMILES for (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine is CO[C@H]1CCCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)[nH]n3)oc2C)C1.
What is the InChIKey of (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine?
The InChIKey is NZTZBSNFWKDHHI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-9-13(26(22,23)21-5-3-4-10(8-21)24-2)7-12(25-9)11-6-14(20-19-11)15(16,17)18/h6-7,10H,3-5,8H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine?
(3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine has a molecular weight of 393.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-yl]sulfonylpiperidine is sourced from PubChem (CID 164631094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).