[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone

C23H25F4N3O3S — CID 1445943

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25F4N3O3S/c24-20-8-1-2-9-21(20)28-11-13-29(14-12-28)22(31)17-5-4-10-30(16-17)34(32,33)19-7-3-6-18(15-19)23(25,26)27/h1-3,6-9,15,17H,4-5,10-14,16H2/t17-/m1/s1
InChIKeyXNRLLUZJXRBBNK-QGZVFWFLSA-N
MW499.53 g/mol
LogP3.59
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 1445943) has the molecular formula C23H25F4N3O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID1445943
Molecular FormulaC23H25F4N3O3S
Molecular Weight499.53 g/mol
Exact Mass499.16
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H25F4N3O3S/c24-20-8-1-2-9-21(20)28-11-13-29(14-12-28)22(31)17-5-4-10-30(16-17)34(32,33)19-7-3-6-18(15-19)23(25,26)27/h1-3,6-9,15,17H,4-5,10-14,16H2/t17-/m1/s1
InChIKeyXNRLLUZJXRBBNK-QGZVFWFLSA-N
XLogP3.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
2,2,2-trifluoro-1-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344243
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 43910492
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 112790807
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-(benzenesulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 60550897

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone (CID 1445943) is [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is XNRLLUZJXRBBNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25F4N3O3S/c24-20-8-1-2-9-21(20)28-11-13-29(14-12-28)22(31)17-5-4-10-30(16-17)34(32,33)19-7-3-6-18(15-19)23(25,26)27/h1-3,6-9,15,17H,4-5,10-14,16H2/t17-/m1/s1.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 1445943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).