4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

C22H25F3N3O4S- — CID 154149092

IUPAC4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)[O-])CC3)cn2)cc1
InChIInChI=1S/C22H26F3N3O4S/c1-33(31,32)19-5-3-17(4-6-19)20-7-2-16(14-26-20)15-28(13-10-22(23,24)25)18-8-11-27(12-9-18)21(29)30/h2-7,14,18H,8-13,15H2,1H3,(H,29,30)/p-1
InChIKeyDHTBSQZJMCBMCJ-UHFFFAOYSA-M
MW484.52 g/mol
LogP2.71
Rot. Bonds7

About 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate

4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (PubChem CID 154149092) has the molecular formula C22H25F3N3O4S- and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
PubChem CID154149092
Molecular FormulaC22H25F3N3O4S-
Molecular Weight484.52 g/mol
Exact Mass484.15
IUPAC Name4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)[O-])CC3)cn2)cc1
InChIInChI=1S/C22H26F3N3O4S/c1-33(31,32)19-5-3-17(4-6-19)20-7-2-16(14-26-20)15-28(13-10-22(23,24)25)18-8-11-27(12-9-18)21(29)30/h2-7,14,18H,8-13,15H2,1H3,(H,29,30)/p-1
InChIKeyDHTBSQZJMCBMCJ-UHFFFAOYSA-M
XLogP2.71
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The IUPAC name of 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (CID 154149092) is 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is CS(=O)(=O)c1ccc(-c2ccc(CN(CCC(F)(F)F)C3CCN(C(=O)[O-])CC3)cn2)cc1.
What is the InChIKey of 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The InChIKey is DHTBSQZJMCBMCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F3N3O4S/c1-33(31,32)19-5-3-17(4-6-19)20-7-2-16(14-26-20)15-28(13-10-22(23,24)25)18-8-11-27(12-9-18)21(29)30/h2-7,14,18H,8-13,15H2,1H3,(H,29,30)/p-1.
What are the key properties of 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 154149092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).