3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

C18H13ClF6N4O3S2 — CID 2742794

IUPAC3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H13ClF6N4O3S2/c19-11-7-10(17(20,21)22)9-26-16(11)28-3-5-29(6-4-28)34(30,31)15-2-1-13(33-15)12-8-14(32-27-12)18(23,24)25/h1-2,7-9H,3-6H2
InChIKeyBGEHNCZCVMNMPF-UHFFFAOYSA-N
MW546.90 g/mol
LogP5.00
Rot. Bonds4

About 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 2742794) has the molecular formula C18H13ClF6N4O3S2 and a molecular weight of 546.90 g/mol. Its IUPAC name is 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID2742794
Molecular FormulaC18H13ClF6N4O3S2
Molecular Weight546.90 g/mol
Exact Mass546.00
IUPAC Name3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H13ClF6N4O3S2/c19-11-7-10(17(20,21)22)9-26-16(11)28-3-5-29(6-4-28)34(30,31)15-2-1-13(33-15)12-8-14(32-27-12)18(23,24)25/h1-2,7-9H,3-6H2
InChIKeyBGEHNCZCVMNMPF-UHFFFAOYSA-N
XLogP5.00
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.90
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 2742794) is 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is BGEHNCZCVMNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF6N4O3S2/c19-11-7-10(17(20,21)22)9-26-16(11)28-3-5-29(6-4-28)34(30,31)15-2-1-13(33-15)12-8-14(32-27-12)18(23,24)25/h1-2,7-9H,3-6H2.
What are the key properties of 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 546.90 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 2742794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).