1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid

C18H22F3N3O4 — CID 163340386

IUPAC1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCNCC1)N1CCN(c2ccccc2)C(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c20-15-12-18(16(21)13-6-8-17-9-7-13)10-11-19(15)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,13,17H,6-12H2;(H,6,7)
InChIKeyPFIXYKIAHZRXPF-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.49
Rot. Bonds2

About 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid

1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 163340386) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID163340386
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCNCC1)N1CCN(c2ccccc2)C(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2.C2HF3O2/c20-15-12-18(16(21)13-6-8-17-9-7-13)10-11-19(15)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,13,17H,6-12H2;(H,6,7)
InChIKeyPFIXYKIAHZRXPF-UHFFFAOYSA-N
XLogP1.49
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one
CID 118794851
4-(azepane-4-carbonyl)-1-benzylpiperazin-2-one;hydrochloride
CID 154903014
4-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
CID 96574415
[4-(4-aminophenyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 70311502
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-1-phenylimidazolidine-2,4-dione
CID 136577810
4-(oxolane-3-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139022872
4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 91186239
4-(2-ethylbutanoyl)-1-phenylpiperazin-2-one
CID 70710183
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-4-ylmethanone;dihydrochloride
CID 119827691
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119307957

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid (CID 163340386) is 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid is O=C(C1CCNCC1)N1CCN(c2ccccc2)C(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PFIXYKIAHZRXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C2HF3O2/c20-15-12-18(16(21)13-6-8-17-9-7-13)10-11-19(15)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,13,17H,6-12H2;(H,6,7).
What are the key properties of 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid?
1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163340386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).