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

C28H27F6N3O4S — CID 25255690

IUPAC[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ncccc1-c1cc(C(F)(F)F)cnc1C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)20-7-4-6-18(14-20)27(29,30)31)17-9-12-37(13-10-17)25(38)23-22(15-19(16-36-23)28(32,33)34)21-8-5-11-35-24(21)41-3/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyLQZHFERZXANUHJ-UHFFFAOYSA-N
MW615.60 g/mol
LogP6.29
Rot. Bonds6

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

[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 25255690) has the molecular formula C28H27F6N3O4S and a molecular weight of 615.60 g/mol. Its IUPAC name is [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID25255690
Molecular FormulaC28H27F6N3O4S
Molecular Weight615.60 g/mol
Exact Mass615.16
IUPAC Name[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCOc1ncccc1-c1cc(C(F)(F)F)cnc1C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)20-7-4-6-18(14-20)27(29,30)31)17-9-12-37(13-10-17)25(38)23-22(15-19(16-36-23)28(32,33)34)21-8-5-11-35-24(21)41-3/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyLQZHFERZXANUHJ-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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 25255690) is [3-(2-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-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is COc1ncccc1-c1cc(C(F)(F)F)cnc1C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is LQZHFERZXANUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O4S/c1-26(2,42(39,40)20-7-4-6-18(14-20)27(29,30)31)17-9-12-37(13-10-17)25(38)23-22(15-19(16-36-23)28(32,33)34)21-8-5-11-35-24(21)41-3/h4-8,11,14-17H,9-10,12-13H2,1-3H3.
What are the key properties of [3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[3-(2-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-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25255690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).