5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide

C22H22F5N5O2S2 — CID 146421724

IUPAC5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCN(c1cnc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)C1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C22H22F5N5O2S2/c1-31(16-4-6-32(7-5-16)11-14-8-15(23)2-3-18(14)24)19-10-28-21(9-17(19)22(25,26)27)36(33,34)30-20-12-35-13-29-20/h2-3,8-10,12-13,16,30H,4-7,11H2,1H3
InChIKeyUNVIEINZNCZQGZ-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.74
Rot. Bonds7

About 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide

5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 146421724) has the molecular formula C22H22F5N5O2S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID146421724
Molecular FormulaC22H22F5N5O2S2
Molecular Weight547.58 g/mol
Exact Mass547.11
IUPAC Name5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCN(c1cnc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)C1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C22H22F5N5O2S2/c1-31(16-4-6-32(7-5-16)11-14-8-15(23)2-3-18(14)24)19-10-28-21(9-17(19)22(25,26)27)36(33,34)30-20-12-35-13-29-20/h2-3,8-10,12-13,16,30H,4-7,11H2,1H3
InChIKeyUNVIEINZNCZQGZ-UHFFFAOYSA-N
XLogP4.74
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide (CID 146421724) is 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide is CN(c1cnc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)C1CCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is UNVIEINZNCZQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O2S2/c1-31(16-4-6-32(7-5-16)11-14-8-15(23)2-3-18(14)24)19-10-28-21(9-17(19)22(25,26)27)36(33,34)30-20-12-35-13-29-20/h2-3,8-10,12-13,16,30H,4-7,11H2,1H3.
What are the key properties of 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide?
5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 547.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-methylamino]-N-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 146421724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).