1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine

C20H18F3N3O2S2 — CID 46396422

IUPAC1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H18F3N3O2S2/c1-13-18(12-17(29-13)16-11-19(25-24-16)20(21,22)23)30(27,28)26-9-7-15(8-10-26)14-5-3-2-4-6-14/h2-7,11-12H,8-10H2,1H3,(H,24,25)
InChIKeyAAYYFZIKKOGURD-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.94
Rot. Bonds4

About 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine

1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 46396422) has the molecular formula C20H18F3N3O2S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID46396422
Molecular FormulaC20H18F3N3O2S2
Molecular Weight453.51 g/mol
Exact Mass453.08
IUPAC Name1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H18F3N3O2S2/c1-13-18(12-17(29-13)16-11-19(25-24-16)20(21,22)23)30(27,28)26-9-7-15(8-10-26)14-5-3-2-4-6-14/h2-7,11-12H,8-10H2,1H3,(H,24,25)
InChIKeyAAYYFZIKKOGURD-UHFFFAOYSA-N
XLogP4.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine (CID 46396422) is 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine is Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is AAYYFZIKKOGURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S2/c1-13-18(12-17(29-13)16-11-19(25-24-16)20(21,22)23)30(27,28)26-9-7-15(8-10-26)14-5-3-2-4-6-14/h2-7,11-12H,8-10H2,1H3,(H,24,25).
What are the key properties of 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine?
1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 453.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophen-3-yl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 46396422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).