(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C27H32F3NO6S2 — CID 143785683

IUPAC(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(F)(F)c1cc(F)cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)c3ccc(OC4CC4)cc3S(C)(=O)=O)CC2)c1
InChIInChI=1S/C27H32F3NO6S2/c1-26(2,39(35,36)22-14-18(27(3,29)30)13-19(28)15-22)17-9-11-31(12-10-17)25(32)23-8-7-21(37-20-5-6-20)16-24(23)38(4,33)34/h7-8,13-17,20H,5-6,9-12H2,1-4H3
InChIKeyTXSYUMOLSPUEKZ-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.99
Rot. Bonds8

About (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 143785683) has the molecular formula C27H32F3NO6S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID143785683
Molecular FormulaC27H32F3NO6S2
Molecular Weight587.68 g/mol
Exact Mass587.16
IUPAC Name(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(F)(F)c1cc(F)cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)c3ccc(OC4CC4)cc3S(C)(=O)=O)CC2)c1
InChIInChI=1S/C27H32F3NO6S2/c1-26(2,39(35,36)22-14-18(27(3,29)30)13-19(28)15-22)17-9-11-31(12-10-17)25(32)23-8-7-21(37-20-5-6-20)16-24(23)38(4,33)34/h7-8,13-17,20H,5-6,9-12H2,1-4H3
InChIKeyTXSYUMOLSPUEKZ-UHFFFAOYSA-N
XLogP4.99
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[4-cyclopropyloxy-2,6-bis(methylsulfanyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447433
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
CID 59447357
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
CID 59447300
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
CID 59447212
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 143785683) is (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(F)(F)c1cc(F)cc(S(=O)(=O)C(C)(C)C2CCN(C(=O)c3ccc(OC4CC4)cc3S(C)(=O)=O)CC2)c1.
What is the InChIKey of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is TXSYUMOLSPUEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO6S2/c1-26(2,39(35,36)22-14-18(27(3,29)30)13-19(28)15-22)17-9-11-31(12-10-17)25(32)23-8-7-21(37-20-5-6-20)16-24(23)38(4,33)34/h7-8,13-17,20H,5-6,9-12H2,1-4H3.
What are the key properties of (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 587.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143785683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).