N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide

C22H26F3N3O3S — CID 44565261

IUPACN-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-2-15-32(30,31)28-13-10-21(11-14-28,19-9-5-6-12-26-19)16-27-20(29)17-7-3-4-8-18(17)22(23,24)25/h3-9,12H,2,10-11,13-16H2,1H3,(H,27,29)
InChIKeySHXVZIVFHIHLAA-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.60
Rot. Bonds7

About N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide

N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44565261) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID44565261
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-2-15-32(30,31)28-13-10-21(11-14-28,19-9-5-6-12-26-19)16-27-20(29)17-7-3-4-8-18(17)22(23,24)25/h3-9,12H,2,10-11,13-16H2,1H3,(H,27,29)
InChIKeySHXVZIVFHIHLAA-UHFFFAOYSA-N
XLogP3.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide (CID 44565261) is N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1.
What is the InChIKey of N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is SHXVZIVFHIHLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-2-15-32(30,31)28-13-10-21(11-14-28,19-9-5-6-12-26-19)16-27-20(29)17-7-3-4-8-18(17)22(23,24)25/h3-9,12H,2,10-11,13-16H2,1H3,(H,27,29).
What are the key properties of N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide?
N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 469.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44565261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).