1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one

C22H30F3N3O3 — CID 55910800

IUPAC1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C22H30F3N3O3/c1-2-4-20(29)28-10-3-5-18(16-28)21(30)27-13-11-26(12-14-27)15-17-6-8-19(9-7-17)31-22(23,24)25/h6-9,18H,2-5,10-16H2,1H3
InChIKeyAGGJUYGGSQKOGR-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 55910800) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID55910800
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C22H30F3N3O3/c1-2-4-20(29)28-10-3-5-18(16-28)21(30)27-13-11-26(12-14-27)15-17-6-8-19(9-7-17)31-22(23,24)25/h6-9,18H,2-5,10-16H2,1H3
InChIKeyAGGJUYGGSQKOGR-UHFFFAOYSA-N
XLogP3.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
1-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882453
oxolan-3-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 51126733
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55789552
N-(1-benzylpiperidin-4-yl)-1-butanoylpiperidine-3-carboxamide
CID 55882707
1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55884363
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 55910800) is 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is AGGJUYGGSQKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-2-4-20(29)28-10-3-5-18(16-28)21(30)27-13-11-26(12-14-27)15-17-6-8-19(9-7-17)31-22(23,24)25/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 441.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55910800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).