N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide

C16H21F3N2O4S — CID 56765460

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-26(24,25)21-8-6-12(7-9-21)15(23)20-10-14(22)11-2-4-13(5-3-11)16(17,18)19/h2-5,12,14,22H,6-10H2,1H3,(H,20,23)
InChIKeyCOPGMLZPFVGLHF-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.53
Rot. Bonds5

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 56765460) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID56765460
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-26(24,25)21-8-6-12(7-9-21)15(23)20-10-14(22)11-2-4-13(5-3-11)16(17,18)19/h2-5,12,14,22H,6-10H2,1H3,(H,20,23)
InChIKeyCOPGMLZPFVGLHF-UHFFFAOYSA-N
XLogP1.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 56765460) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is COPGMLZPFVGLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-26(24,25)21-8-6-12(7-9-21)15(23)20-10-14(22)11-2-4-13(5-3-11)16(17,18)19/h2-5,12,14,22H,6-10H2,1H3,(H,20,23).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 56765460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).