N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide

C20H21F6N3O5S2 — CID 23159143

IUPACN-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H21F6N3O5S2/c1-35(30,31)29(36(2,32)33)17-5-4-15(11-16(17)20(24,25)26)34-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyPZKDRUBEBYYPJW-UHFFFAOYSA-N
MW561.53 g/mol
LogP3.89
Rot. Bonds6

About N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide

N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 23159143) has the molecular formula C20H21F6N3O5S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide
PubChem CID23159143
Molecular FormulaC20H21F6N3O5S2
Molecular Weight561.53 g/mol
Exact Mass561.08
IUPAC NameN-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H21F6N3O5S2/c1-35(30,31)29(36(2,32)33)17-5-4-15(11-16(17)20(24,25)26)34-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyPZKDRUBEBYYPJW-UHFFFAOYSA-N
XLogP3.89
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide (CID 23159143) is N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide is CS(=O)(=O)N(c1ccc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide?
The InChIKey is PZKDRUBEBYYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O5S2/c1-35(30,31)29(36(2,32)33)17-5-4-15(11-16(17)20(24,25)26)34-14-7-9-28(10-8-14)18-6-3-13(12-27-18)19(21,22)23/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide?
N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide has a molecular weight of 561.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 23159143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).