(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone

C25H29F3N2O6S2 — CID 59447410

IUPAC(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(OC3CC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O6S2/c1-24(2,38(34,35)20-12-17(14-29-15-20)25(26,27)28)16-8-10-30(11-9-16)23(31)21-7-6-19(36-18-4-5-18)13-22(21)37(3,32)33/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyLHSCOZKXYRUPFX-UHFFFAOYSA-N
MW574.64 g/mol
LogP4.15
Rot. Bonds7

About (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone

(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447410) has the molecular formula C25H29F3N2O6S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
PubChem CID59447410
Molecular FormulaC25H29F3N2O6S2
Molecular Weight574.64 g/mol
Exact Mass574.14
IUPAC Name(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(OC3CC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O6S2/c1-24(2,38(34,35)20-12-17(14-29-15-20)25(26,27)28)16-8-10-30(11-9-16)23(31)21-7-6-19(36-18-4-5-18)13-22(21)37(3,32)33/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyLHSCOZKXYRUPFX-UHFFFAOYSA-N
XLogP4.15
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone (CID 59447410) is (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(OC3CC3)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The InChIKey is LHSCOZKXYRUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O6S2/c1-24(2,38(34,35)20-12-17(14-29-15-20)25(26,27)28)16-8-10-30(11-9-16)23(31)21-7-6-19(36-18-4-5-18)13-22(21)37(3,32)33/h6-7,12-16,18H,4-5,8-11H2,1-3H3.
What are the key properties of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone has a molecular weight of 574.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).