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

C23H25F5N2O6S2 — CID 59447357

IUPAC[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(OC(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H25F5N2O6S2/c1-22(2,38(34,35)19-12-15(6-9-29-19)23(26,27)28)14-7-10-30(11-8-14)20(31)17-5-4-16(36-21(24)25)13-18(17)37(3,32)33/h4-6,9,12-14,21H,7-8,10-11H2,1-3H3
InChIKeyBWVRXBFRHMVFLX-UHFFFAOYSA-N
MW584.59 g/mol
LogP4.21
Rot. Bonds7

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

[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447357) has the molecular formula C23H25F5N2O6S2 and a molecular weight of 584.59 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
PubChem CID59447357
Molecular FormulaC23H25F5N2O6S2
Molecular Weight584.59 g/mol
Exact Mass584.11
IUPAC Name[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ccc(OC(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C23H25F5N2O6S2/c1-22(2,38(34,35)19-12-15(6-9-29-19)23(26,27)28)14-7-10-30(11-8-14)20(31)17-5-4-16(36-21(24)25)13-18(17)37(3,32)33/h4-6,9,12-14,21H,7-8,10-11H2,1-3H3
InChIKeyBWVRXBFRHMVFLX-UHFFFAOYSA-N
XLogP4.21
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-cyclopropyloxy-2-methylsulfonylphenyl)-[4-[2-[3-(1,1-difluoroethyl)-5-fluorophenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785683
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[(4-fluorophenyl)sulfonylmethyl]piperidin-1-yl]methanone
CID 59447212
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]piperidin-1-yl]methanone
CID 87501794
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
[3-(difluoromethoxy)phenyl]-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447377
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785669

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone (CID 59447357) is [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(OC(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
The InChIKey is BWVRXBFRHMVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O6S2/c1-22(2,38(34,35)19-12-15(6-9-29-19)23(26,27)28)14-7-10-30(11-8-14)20(31)17-5-4-16(36-21(24)25)13-18(17)37(3,32)33/h4-6,9,12-14,21H,7-8,10-11H2,1-3H3.
What are the key properties of [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone?
[4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone has a molecular weight of 584.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2-methylsulfonylphenyl]-[4-[2-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).