1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone

C27H24F5N3O3 — CID 16730966

IUPAC1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1CC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C27H24F5N3O3/c1-14(36)19-12-35(27-25(31)23(29)22(28)24(30)26(27)32)10-9-34(19)11-15(37)13-38-20-8-4-7-18-21(20)16-5-2-3-6-17(16)33-18/h2-8,15,19,33,37H,9-13H2,1H3
InChIKeyGYLUDAMILCWRRF-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.54
Rot. Bonds7

About 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone

1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone (PubChem CID 16730966) has the molecular formula C27H24F5N3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone
PubChem CID16730966
Molecular FormulaC27H24F5N3O3
Molecular Weight533.50 g/mol
Exact Mass533.17
IUPAC Name1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone
SMILESCC(=O)C1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1CC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C27H24F5N3O3/c1-14(36)19-12-35(27-25(31)23(29)22(28)24(30)26(27)32)10-9-34(19)11-15(37)13-38-20-8-4-7-18-21(20)16-5-2-3-6-17(16)33-18/h2-8,15,19,33,37H,9-13H2,1H3
InChIKeyGYLUDAMILCWRRF-UHFFFAOYSA-N
XLogP4.54
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone (CID 16730966) is 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone is CC(=O)C1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1CC(O)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone?
The InChIKey is GYLUDAMILCWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O3/c1-14(36)19-12-35(27-25(31)23(29)22(28)24(30)26(27)32)10-9-34(19)11-15(37)13-38-20-8-4-7-18-21(20)16-5-2-3-6-17(16)33-18/h2-8,15,19,33,37H,9-13H2,1H3.
What are the key properties of 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone?
1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone has a molecular weight of 533.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-4-(2,3,4,5,6-pentafluorophenyl)piperazin-2-yl]ethanone is sourced from PubChem (CID 16730966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).