[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone

C24H24F6N2O5S2 — CID 59447382

IUPAC[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O5S2/c1-14(38(34,35)19-4-2-3-16(11-19)23(25,26)27)15-7-9-32(10-8-15)22(33)21-20(39(36,37)18-5-6-18)12-17(13-31-21)24(28,29)30/h2-4,11-15,18H,5-10H2,1H3/t14-/m0/s1
InChIKeyIJFNSLYXYZKAKH-AWEZNQCLSA-N
MW598.59 g/mol
LogP4.77
Rot. Bonds6

About [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone

[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone (PubChem CID 59447382) has the molecular formula C24H24F6N2O5S2 and a molecular weight of 598.59 g/mol. Its IUPAC name is [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
PubChem CID59447382
Molecular FormulaC24H24F6N2O5S2
Molecular Weight598.59 g/mol
Exact Mass598.10
IUPAC Name[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O5S2/c1-14(38(34,35)19-4-2-3-16(11-19)23(25,26)27)15-7-9-32(10-8-15)22(33)21-20(39(36,37)18-5-6-18)12-17(13-31-21)24(28,29)30/h2-4,11-15,18H,5-10H2,1H3/t14-/m0/s1
InChIKeyIJFNSLYXYZKAKH-AWEZNQCLSA-N
XLogP4.77
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 123288675
[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447203
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255690
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]piperidin-1-yl]methanone
CID 163964633
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447426
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
tert-butyl 3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]azetidine-1-carboxylate
CID 68525453

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The IUPAC name of [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone (CID 59447382) is [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone is C[C@@H](C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
The InChIKey is IJFNSLYXYZKAKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24F6N2O5S2/c1-14(38(34,35)19-4-2-3-16(11-19)23(25,26)27)15-7-9-32(10-8-15)22(33)21-20(39(36,37)18-5-6-18)12-17(13-31-21)24(28,29)30/h2-4,11-15,18H,5-10H2,1H3/t14-/m0/s1.
What are the key properties of [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone?
[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone has a molecular weight of 598.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).