4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide

C22H25F4N3O3S — CID 86690654

IUPAC4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C22H25F4N3O3S/c23-20-12-18(17-8-10-28(11-9-17)21(27)30)6-7-19(20)13-29(15-22(24,25)26)33(31,32)14-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-15H2,(H2,27,30)
InChIKeyIHXDYRHPKQFVJW-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.98
Rot. Bonds7

About 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide

4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide (PubChem CID 86690654) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide
PubChem CID86690654
Molecular FormulaC22H25F4N3O3S
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C22H25F4N3O3S/c23-20-12-18(17-8-10-28(11-9-17)21(27)30)6-7-19(20)13-29(15-22(24,25)26)33(31,32)14-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-15H2,(H2,27,30)
InChIKeyIHXDYRHPKQFVJW-UHFFFAOYSA-N
XLogP3.98
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide (CID 86690654) is 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide is NC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide?
The InChIKey is IHXDYRHPKQFVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c23-20-12-18(17-8-10-28(11-9-17)21(27)30)6-7-19(20)13-29(15-22(24,25)26)33(31,32)14-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-15H2,(H2,27,30).
What are the key properties of 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide?
4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]piperidine-1-carboxamide is sourced from PubChem (CID 86690654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).