(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone

C23H34F3N3O — CID 10323627

IUPAC(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone
SMILESCCC(CC)N1CCN(C(=O)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2)CC1
InChIInChI=1S/C23H34F3N3O/c1-3-21(4-2)28-12-14-29(15-13-28)22(30)19-9-7-18(8-10-19)16-27-11-5-6-20(17-27)23(24,25)26/h7-10,20-21H,3-6,11-17H2,1-2H3
InChIKeyBIQTUAUWBILJDJ-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.41
Rot. Bonds6

About (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone

(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone (PubChem CID 10323627) has the molecular formula C23H34F3N3O and a molecular weight of 425.54 g/mol. Its IUPAC name is (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone
PubChem CID10323627
Molecular FormulaC23H34F3N3O
Molecular Weight425.54 g/mol
Exact Mass425.27
IUPAC Name(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone
SMILESCCC(CC)N1CCN(C(=O)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2)CC1
InChIInChI=1S/C23H34F3N3O/c1-3-21(4-2)28-12-14-29(15-13-28)22(30)19-9-7-18(8-10-19)16-27-11-5-6-20(17-27)23(24,25)26/h7-10,20-21H,3-6,11-17H2,1-2H3
InChIKeyBIQTUAUWBILJDJ-UHFFFAOYSA-N
XLogP4.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone with MolForge

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Related Compounds

[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111489787
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
(3R)-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 51970058
N-[(2S)-butan-2-yl]-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442273
3-(trifluoromethyl)-1-[[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 71901278
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methanone
CID 93492100
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46674111
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
CID 110000381

Frequently Asked Questions

What is the IUPAC name of (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone?
The IUPAC name of (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone (CID 10323627) is (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone is CCC(CC)N1CCN(C(=O)c2ccc(CN3CCCC(C(F)(F)F)C3)cc2)CC1.
What is the InChIKey of (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone?
The InChIKey is BIQTUAUWBILJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O/c1-3-21(4-2)28-12-14-29(15-13-28)22(30)19-9-7-18(8-10-19)16-27-11-5-6-20(17-27)23(24,25)26/h7-10,20-21H,3-6,11-17H2,1-2H3.
What are the key properties of (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone?
(4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone has a molecular weight of 425.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentan-3-ylpiperazin-1-yl)-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 10323627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).