N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide

C18H26F3N3O3S — CID 45177389

IUPACN-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide
SMILESCN(CCc1ccccn1)C(=O)CCC1CCCN(S(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3S/c1-23(12-9-16-6-2-3-10-22-16)17(25)8-7-15-5-4-11-24(13-15)28(26,27)14-18(19,20)21/h2-3,6,10,15H,4-5,7-9,11-14H2,1H3
InChIKeyQCJQKVWGRUBQII-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.47
Rot. Bonds8

About N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide

N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide (PubChem CID 45177389) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide
PubChem CID45177389
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide
SMILESCN(CCc1ccccn1)C(=O)CCC1CCCN(S(=O)(=O)CC(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3S/c1-23(12-9-16-6-2-3-10-22-16)17(25)8-7-15-5-4-11-24(13-15)28(26,27)14-18(19,20)21/h2-3,6,10,15H,4-5,7-9,11-14H2,1H3
InChIKeyQCJQKVWGRUBQII-UHFFFAOYSA-N
XLogP2.47
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide?
The IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide (CID 45177389) is N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide is CN(CCc1ccccn1)C(=O)CCC1CCCN(S(=O)(=O)CC(F)(F)F)C1.
What is the InChIKey of N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide?
The InChIKey is QCJQKVWGRUBQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-23(12-9-16-6-2-3-10-22-16)17(25)8-7-15-5-4-11-24(13-15)28(26,27)14-18(19,20)21/h2-3,6,10,15H,4-5,7-9,11-14H2,1H3.
What are the key properties of N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide?
N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide has a molecular weight of 421.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 45177389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).