4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide

C20H21F3N6O3S2 — CID 58456222

IUPAC4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(S(N)(=O)=O)CC3)s2)c1
InChIInChI=1S/C20H21F3N6O3S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23)15-11-26-17(33-15)19(30)3-6-29(7-4-19)34(24,31)32/h2,5,8-11,30H,3-4,6-7H2,1H3,(H2,24,31,32)(H,25,27,28)
InChIKeyQGVWWBHLLZUGOR-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.16
Rot. Bonds5

About 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide (PubChem CID 58456222) has the molecular formula C20H21F3N6O3S2 and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide
PubChem CID58456222
Molecular FormulaC20H21F3N6O3S2
Molecular Weight514.56 g/mol
Exact Mass514.11
IUPAC Name4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(S(N)(=O)=O)CC3)s2)c1
InChIInChI=1S/C20H21F3N6O3S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23)15-11-26-17(33-15)19(30)3-6-29(7-4-19)34(24,31)32/h2,5,8-11,30H,3-4,6-7H2,1H3,(H2,24,31,32)(H,25,27,28)
InChIKeyQGVWWBHLLZUGOR-UHFFFAOYSA-N
XLogP3.16
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide?
The IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide (CID 58456222) is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide?
The canonical SMILES for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCN(S(N)(=O)=O)CC3)s2)c1.
What is the InChIKey of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide?
The InChIKey is QGVWWBHLLZUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(21,22)23)15-11-26-17(33-15)19(30)3-6-29(7-4-19)34(24,31)32/h2,5,8-11,30H,3-4,6-7H2,1H3,(H2,24,31,32)(H,25,27,28).
What are the key properties of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide?
4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide has a molecular weight of 514.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 58456222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).