1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C26H23F10N3O2 — CID 87993218

IUPAC1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C(=O)C(F)(F)F)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F10N3O2/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33/h1-4,11-13,20-21H,5-10,14H2
InChIKeyIUEYFYBTXUTFPR-UHFFFAOYSA-N
MW599.47 g/mol
LogP5.57
Rot. Bonds3

About 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87993218) has the molecular formula C26H23F10N3O2 and a molecular weight of 599.47 g/mol. Its IUPAC name is 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87993218
Molecular FormulaC26H23F10N3O2
Molecular Weight599.47 g/mol
Exact Mass599.16
IUPAC Name1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C(=O)C(F)(F)F)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F10N3O2/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33/h1-4,11-13,20-21H,5-10,14H2
InChIKeyIUEYFYBTXUTFPR-UHFFFAOYSA-N
XLogP5.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 159758637
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
N-[1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139998658
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
CID 139998659
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 87993218) is 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C(=O)C(F)(F)F)CC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IUEYFYBTXUTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F10N3O2/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33/h1-4,11-13,20-21H,5-10,14H2.
What are the key properties of 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 599.47 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87993218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).