[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone

C23H21F3N2O4S2 — CID 67170785

IUPAC[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3CCC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2)cs1
InChIInChI=1S/C23H21F3N2O4S2/c1-15-27-21(14-33-15)16-4-2-5-17(12-16)22(29)28-10-8-19(9-11-28)34(30,31)20-7-3-6-18(13-20)32-23(24,25)26/h2-7,12-14,19H,8-11H2,1H3
InChIKeyPVTBDLYDHHGMGI-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.10
Rot. Bonds5

About [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone

[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone (PubChem CID 67170785) has the molecular formula C23H21F3N2O4S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
PubChem CID67170785
Molecular FormulaC23H21F3N2O4S2
Molecular Weight510.56 g/mol
Exact Mass510.09
IUPAC Name[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
SMILESCc1nc(-c2cccc(C(=O)N3CCC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2)cs1
InChIInChI=1S/C23H21F3N2O4S2/c1-15-27-21(14-33-15)16-4-2-5-17(12-16)22(29)28-10-8-19(9-11-28)34(30,31)20-7-3-6-18(13-20)32-23(24,25)26/h2-7,12-14,19H,8-11H2,1H3
InChIKeyPVTBDLYDHHGMGI-UHFFFAOYSA-N
XLogP5.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The IUPAC name of [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone (CID 67170785) is [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone is Cc1nc(-c2cccc(C(=O)N3CCC(S(=O)(=O)c4cccc(OC(F)(F)F)c4)CC3)c2)cs1.
What is the InChIKey of [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
The InChIKey is PVTBDLYDHHGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S2/c1-15-27-21(14-33-15)16-4-2-5-17(12-16)22(29)28-10-8-19(9-11-28)34(30,31)20-7-3-6-18(13-20)32-23(24,25)26/h2-7,12-14,19H,8-11H2,1H3.
What are the key properties of [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone?
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone has a molecular weight of 510.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone is sourced from PubChem (CID 67170785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).