[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate

C22H19F6IN2O3 — CID 162555417

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate
SMILESO=C(I)OC(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6IN2O3/c23-21(24,25)15-10-14(11-16(12-15)22(26,27)28)18(34-20(29)33)13-19(32)31-8-6-30(7-9-31)17-4-2-1-3-5-17/h1-5,10-12,18H,6-9,13H2
InChIKeyMMDUXVXCDGQJPM-UHFFFAOYSA-N
MW600.30 g/mol
LogP6.08
Rot. Bonds5

About [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate

[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate (PubChem CID 162555417) has the molecular formula C22H19F6IN2O3 and a molecular weight of 600.30 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate
PubChem CID162555417
Molecular FormulaC22H19F6IN2O3
Molecular Weight600.30 g/mol
Exact Mass600.03
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate
SMILESO=C(I)OC(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6IN2O3/c23-21(24,25)15-10-14(11-16(12-15)22(26,27)28)18(34-20(29)33)13-19(32)31-8-6-30(7-9-31)17-4-2-1-3-5-17/h1-5,10-12,18H,6-9,13H2
InChIKeyMMDUXVXCDGQJPM-UHFFFAOYSA-N
XLogP6.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.30
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
CID 142761962
[(1R)-3-[4-(4-aminophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl] carbamate
CID 58387062
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide
CID 41244842
3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142761933
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2105680
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate (CID 162555417) is [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate is O=C(I)OC(CC(=O)N1CCN(c2ccccc2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate?
The InChIKey is MMDUXVXCDGQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6IN2O3/c23-21(24,25)15-10-14(11-16(12-15)22(26,27)28)18(34-20(29)33)13-19(32)31-8-6-30(7-9-31)17-4-2-1-3-5-17/h1-5,10-12,18H,6-9,13H2.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate?
[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate has a molecular weight of 600.30 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate is sourced from PubChem (CID 162555417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).