[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone

C30H33F6N5O3 — CID 90825707

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C=CNOCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H33F6N5O3/c31-29(32,33)23-15-21(16-24(18-23)30(34,35)36)28(42)41-8-7-40(6-5-38-44-14-11-39-9-12-43-13-10-39)20-25(41)17-22-19-37-27-4-2-1-3-26(22)27/h1-6,15-16,18-19,25,37-38H,7-14,17,20H2/t25-/m1/s1
InChIKeyIOTXMYRGGQUIBJ-RUZDIDTESA-N
MW625.61 g/mol
LogP4.90
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone (PubChem CID 90825707) has the molecular formula C30H33F6N5O3 and a molecular weight of 625.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone
PubChem CID90825707
Molecular FormulaC30H33F6N5O3
Molecular Weight625.61 g/mol
Exact Mass625.25
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C=CNOCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H33F6N5O3/c31-29(32,33)23-15-21(16-24(18-23)30(34,35)36)28(42)41-8-7-40(6-5-38-44-14-11-39-9-12-43-13-10-39)20-25(41)17-22-19-37-27-4-2-1-3-26(22)27/h1-6,15-16,18-19,25,37-38H,7-14,17,20H2/t25-/m1/s1
InChIKeyIOTXMYRGGQUIBJ-RUZDIDTESA-N
XLogP4.90
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone (CID 90825707) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C=CNOCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone?
The InChIKey is IOTXMYRGGQUIBJ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33F6N5O3/c31-29(32,33)23-15-21(16-24(18-23)30(34,35)36)28(42)41-8-7-40(6-5-38-44-14-11-39-9-12-43-13-10-39)20-25(41)17-22-19-37-27-4-2-1-3-26(22)27/h1-6,15-16,18-19,25,37-38H,7-14,17,20H2/t25-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone has a molecular weight of 625.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90825707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).