(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone

C21H23F3N2O4S — CID 58211356

IUPAC(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2cncc(C(=O)N3CCC(C)CC3)c2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-14-5-7-26(8-6-14)20(27)17-10-16(11-25-12-17)13-31(28,29)19-4-3-15(2)9-18(19)30-21(22,23)24/h3-4,9-12,14H,5-8,13H2,1-2H3
InChIKeyNYZGOCUXVDTFAR-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.13
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone (PubChem CID 58211356) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
PubChem CID58211356
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
SMILESCc1ccc(S(=O)(=O)Cc2cncc(C(=O)N3CCC(C)CC3)c2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-14-5-7-26(8-6-14)20(27)17-10-16(11-25-12-17)13-31(28,29)19-4-3-15(2)9-18(19)30-21(22,23)24/h3-4,9-12,14H,5-8,13H2,1-2H3
InChIKeyNYZGOCUXVDTFAR-UHFFFAOYSA-N
XLogP4.13
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone (CID 58211356) is (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone is Cc1ccc(S(=O)(=O)Cc2cncc(C(=O)N3CCC(C)CC3)c2)c(OC(F)(F)F)c1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
The InChIKey is NYZGOCUXVDTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-14-5-7-26(8-6-14)20(27)17-10-16(11-25-12-17)13-31(28,29)19-4-3-15(2)9-18(19)30-21(22,23)24/h3-4,9-12,14H,5-8,13H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone has a molecular weight of 456.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58211356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).