[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C23H25F4N3O — CID 42532010

IUPAC[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H25F4N3O/c24-17-7-9-18(10-8-17)28-12-14-29(15-13-28)19-4-3-11-30(16-19)22(31)20-5-1-2-6-21(20)23(25,26)27/h1-2,5-10,19H,3-4,11-16H2/t19-/m0/s1
InChIKeyAEGAWARRMNYHHO-IBGZPJMESA-N
MW435.47 g/mol
LogP4.27
Rot. Bonds3

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

[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42532010) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID42532010
Molecular FormulaC23H25F4N3O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H25F4N3O/c24-17-7-9-18(10-8-17)28-12-14-29(15-13-28)19-4-3-11-30(16-19)22(31)20-5-1-2-6-21(20)23(25,26)27/h1-2,5-10,19H,3-4,11-16H2/t19-/m0/s1
InChIKeyAEGAWARRMNYHHO-IBGZPJMESA-N
XLogP4.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 42241698
3,3,3-trifluoro-1-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 25288759
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 24790572
(2,4-dimethylphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42513573
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288503
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42532010) is [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is AEGAWARRMNYHHO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F4N3O/c24-17-7-9-18(10-8-17)28-12-14-29(15-13-28)19-4-3-11-30(16-19)22(31)20-5-1-2-6-21(20)23(25,26)27/h1-2,5-10,19H,3-4,11-16H2/t19-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 435.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).