1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C21H21ClF3NO5S — CID 58190429

IUPAC1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCN(S(=O)(=O)c2ccccc2Cl)[C@@H](CO)C1
InChIInChI=1S/C21H21ClF3NO5S/c22-18-3-1-2-4-20(18)32(29,30)26-10-9-15(12-16(26)13-27)19(28)11-14-5-7-17(8-6-14)31-21(23,24)25/h1-8,15-16,27H,9-13H2/t15-,16-/m1/s1
InChIKeyGOSYKGFZRAQAGH-HZPDHXFCSA-N
MW491.92 g/mol
LogP3.81
Rot. Bonds7

About 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58190429) has the molecular formula C21H21ClF3NO5S and a molecular weight of 491.92 g/mol. Its IUPAC name is 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID58190429
Molecular FormulaC21H21ClF3NO5S
Molecular Weight491.92 g/mol
Exact Mass491.08
IUPAC Name1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCN(S(=O)(=O)c2ccccc2Cl)[C@@H](CO)C1
InChIInChI=1S/C21H21ClF3NO5S/c22-18-3-1-2-4-20(18)32(29,30)26-10-9-15(12-16(26)13-27)19(28)11-14-5-7-17(8-6-14)31-21(23,24)25/h1-8,15-16,27H,9-13H2/t15-,16-/m1/s1
InChIKeyGOSYKGFZRAQAGH-HZPDHXFCSA-N
XLogP3.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001414
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-(2-chlorophenyl)sulfonyl-4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001653
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 114968084
N-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 142207294
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 58190429) is 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCN(S(=O)(=O)c2ccccc2Cl)[C@@H](CO)C1.
What is the InChIKey of 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is GOSYKGFZRAQAGH-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H21ClF3NO5S/c22-18-3-1-2-4-20(18)32(29,30)26-10-9-15(12-16(26)13-27)19(28)11-14-5-7-17(8-6-14)31-21(23,24)25/h1-8,15-16,27H,9-13H2/t15-,16-/m1/s1.
What are the key properties of 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 491.92 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).