3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C20H26F3NO3S — CID 52525260

IUPAC3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3S/c21-20(22,23)16-10-8-15(9-11-16)18-7-3-4-13-24(18)19(25)12-14-28(26,27)17-5-1-2-6-17/h8-11,17-18H,1-7,12-14H2/t18-/m0/s1
InChIKeyZRKGRURVRSGTNK-SFHVURJKSA-N
MW417.49 g/mol
LogP4.51
Rot. Bonds5

About 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 52525260) has the molecular formula C20H26F3NO3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID52525260
Molecular FormulaC20H26F3NO3S
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3S/c21-20(22,23)16-10-8-15(9-11-16)18-7-3-4-13-24(18)19(25)12-14-28(26,27)17-5-1-2-6-17/h8-11,17-18H,1-7,12-14H2/t18-/m0/s1
InChIKeyZRKGRURVRSGTNK-SFHVURJKSA-N
XLogP4.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentylsulfonyl-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
CID 71889361
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
2-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
CID 94819890
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
3,3-difluoro-1-[(2R)-2-(4-fluorophenyl)piperidin-1-yl]butan-1-one
CID 124890583
(2R)-N-(2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 52516414
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 52525260) is 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)C1CCCC1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is ZRKGRURVRSGTNK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26F3NO3S/c21-20(22,23)16-10-8-15(9-11-16)18-7-3-4-13-24(18)19(25)12-14-28(26,27)17-5-1-2-6-17/h8-11,17-18H,1-7,12-14H2/t18-/m0/s1.
What are the key properties of 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 417.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 52525260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).