N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide

C16H21F3N2O3S — CID 47054071

IUPACN-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-5-15(22)20-12-8-10-21(11-9-12)13-6-3-4-7-14(13)25(23,24)16(17,18)19/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,22)
InChIKeyZPCNOYJIISUVRZ-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.87
Rot. Bonds5

About N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide

N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide (PubChem CID 47054071) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide
PubChem CID47054071
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC NameN-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-5-15(22)20-12-8-10-21(11-9-12)13-6-3-4-7-14(13)25(23,24)16(17,18)19/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,22)
InChIKeyZPCNOYJIISUVRZ-UHFFFAOYSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide?
The IUPAC name of N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide (CID 47054071) is N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide.
What is the SMILES notation for N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide?
The canonical SMILES for N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide is CCCC(=O)NC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide?
The InChIKey is ZPCNOYJIISUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-2-5-15(22)20-12-8-10-21(11-9-12)13-6-3-4-7-14(13)25(23,24)16(17,18)19/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,22).
What are the key properties of N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide?
N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide has a molecular weight of 378.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 47054071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).