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

C24H31FN4O — CID 25288503

IUPAC[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C24H31FN4O/c1-26(2)21-9-5-19(6-10-21)24(30)29-13-3-4-23(18-29)28-16-14-27(15-17-28)22-11-7-20(25)8-12-22/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m0/s1
InChIKeyNIOOESFUAGVCEU-QHCPKHFHSA-N
MW410.54 g/mol
LogP3.32
Rot. Bonds4

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

[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 25288503) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID25288503
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C24H31FN4O/c1-26(2)21-9-5-19(6-10-21)24(30)29-13-3-4-23(18-29)28-16-14-27(15-17-28)22-11-7-20(25)8-12-22/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m0/s1
InChIKeyNIOOESFUAGVCEU-QHCPKHFHSA-N
XLogP3.32
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
(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]-(2,4,5-trifluorophenyl)methanone
CID 42241698
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014
[4-(dimethylamino)phenyl]-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 99948127
[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 42521981
[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
[4-(dimethylamino)phenyl]-[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 16671625
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42532010
[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 95722350

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 25288503) is [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone is CN(C)c1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is NIOOESFUAGVCEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-26(2)21-9-5-19(6-10-21)24(30)29-13-3-4-23(18-29)28-16-14-27(15-17-28)22-11-7-20(25)8-12-22/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone?
[4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 410.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25288503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).