1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide

C17H19F3N4O3S — CID 165112602

IUPAC1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(NCc1cccc(COc2ccc(C3CCNN3)nc2)c1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3S/c18-17(19,20)28(25,26)23-9-12-2-1-3-13(8-12)11-27-14-4-5-15(21-10-14)16-6-7-22-24-16/h1-5,8,10,16,22-24H,6-7,9,11H2
InChIKeyVNECBCFKHLPKML-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.14
Rot. Bonds7

About 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide

1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide (PubChem CID 165112602) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide
PubChem CID165112602
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(NCc1cccc(COc2ccc(C3CCNN3)nc2)c1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3S/c18-17(19,20)28(25,26)23-9-12-2-1-3-13(8-12)11-27-14-4-5-15(21-10-14)16-6-7-22-24-16/h1-5,8,10,16,22-24H,6-7,9,11H2
InChIKeyVNECBCFKHLPKML-UHFFFAOYSA-N
XLogP2.14
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide (CID 165112602) is 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide is O=S(=O)(NCc1cccc(COc2ccc(C3CCNN3)nc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide?
The InChIKey is VNECBCFKHLPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c18-17(19,20)28(25,26)23-9-12-2-1-3-13(8-12)11-27-14-4-5-15(21-10-14)16-6-7-22-24-16/h1-5,8,10,16,22-24H,6-7,9,11H2.
What are the key properties of 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide?
1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[3-[(6-pyrazolidin-3-yl-3-pyridinyl)oxymethyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 165112602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).