[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C28H27F6N3O4S — CID 59447111

IUPAC[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)21-6-4-5-19(13-21)27(29,30)31)18-9-11-37(12-10-18)25(38)24-22(14-20(16-36-24)28(32,33)34)17-7-8-23(41-3)35-15-17/h4-8,13-16,18H,9-12H2,1-3H3
InChIKeyXVJLZVCTCFVPJO-UHFFFAOYSA-N
MW615.60 g/mol
LogP6.29
Rot. Bonds6

About [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447111) has the molecular formula C28H27F6N3O4S and a molecular weight of 615.60 g/mol. Its IUPAC name is [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID59447111
Molecular FormulaC28H27F6N3O4S
Molecular Weight615.60 g/mol
Exact Mass615.16
IUPAC Name[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)21-6-4-5-19(13-21)27(29,30)31)18-9-11-37(12-10-18)25(38)24-22(14-20(16-36-24)28(32,33)34)17-7-8-23(41-3)35-15-17/h4-8,13-16,18H,9-12H2,1-3H3
InChIKeyXVJLZVCTCFVPJO-UHFFFAOYSA-N
XLogP6.29
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447111) is [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is XVJLZVCTCFVPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)21-6-4-5-19(13-21)27(29,30)31)18-9-11-37(12-10-18)25(38)24-22(14-20(16-36-24)28(32,33)34)17-7-8-23(41-3)35-15-17/h4-8,13-16,18H,9-12H2,1-3H3.
What are the key properties of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 615.60 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).