[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone

C22H23F4N3O — CID 42241698

IUPAC[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H23F4N3O/c23-15-3-5-16(6-4-15)27-8-10-28(11-9-27)17-2-1-7-29(14-17)22(30)18-12-20(25)21(26)13-19(18)24/h3-6,12-13,17H,1-2,7-11,14H2/t17-/m0/s1
InChIKeyJVECWNBAQKCKTG-KRWDZBQOSA-N
MW421.44 g/mol
LogP3.67
Rot. Bonds3

About [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone

[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone (PubChem CID 42241698) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone
PubChem CID42241698
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1F)N1CCC[C@H](N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C22H23F4N3O/c23-15-3-5-16(6-4-15)27-8-10-28(11-9-27)17-2-1-7-29(14-17)22(30)18-12-20(25)21(26)13-19(18)24/h3-6,12-13,17H,1-2,7-11,14H2/t17-/m0/s1
InChIKeyJVECWNBAQKCKTG-KRWDZBQOSA-N
XLogP3.67
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethylphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42513573
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42532010
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 25288503
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 24790572
3,3,3-trifluoro-1-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 25288759
[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 95722350
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 42521981

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The IUPAC name of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone (CID 42241698) is [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
The canonical SMILES for [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)cc1F)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]-(2,4,5-trifluorophenyl)methanone?
The InChIKey is JVECWNBAQKCKTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23F4N3O/c23-15-3-5-16(6-4-15)27-8-10-28(11-9-27)17-2-1-7-29(14-17)22(30)18-12-20(25)21(26)13-19(18)24/h3-6,12-13,17H,1-2,7-11,14H2/t17-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone?
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4,5-trifluorophenyl)methanone has a molecular weight of 421.44 g/mol, XLogP of 3.67, 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]-(2,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 42241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).