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

C37H39F6N5O3 — CID 90801141

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=C(NOCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C37H39F6N5O3/c38-36(39,40)29-20-27(21-30(23-29)37(41,42)43)35(49)48-13-12-47(25-31(48)22-28-24-44-34-9-5-4-8-32(28)34)11-10-33(26-6-2-1-3-7-26)45-51-19-16-46-14-17-50-18-15-46/h1-10,20-21,23-24,31,44-45H,11-19,22,25H2/t31-/m1/s1
InChIKeyMRQIBUDGJOYZFA-WJOKGBTCSA-N
MW715.74 g/mol
LogP6.47
Rot. Bonds11

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 90801141) has the molecular formula C37H39F6N5O3 and a molecular weight of 715.74 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID90801141
Molecular FormulaC37H39F6N5O3
Molecular Weight715.74 g/mol
Exact Mass715.30
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=C(NOCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C37H39F6N5O3/c38-36(39,40)29-20-27(21-30(23-29)37(41,42)43)35(49)48-13-12-47(25-31(48)22-28-24-44-34-9-5-4-8-32(28)34)11-10-33(26-6-2-1-3-7-26)45-51-19-16-46-14-17-50-18-15-46/h1-10,20-21,23-24,31,44-45H,11-19,22,25H2/t31-/m1/s1
InChIKeyMRQIBUDGJOYZFA-WJOKGBTCSA-N
XLogP6.47
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.74
LogP ≤ 56.47
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-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 90801141) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=C(NOCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is MRQIBUDGJOYZFA-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H39F6N5O3/c38-36(39,40)29-20-27(21-30(23-29)37(41,42)43)35(49)48-13-12-47(25-31(48)22-28-24-44-34-9-5-4-8-32(28)34)11-10-33(26-6-2-1-3-7-26)45-51-19-16-46-14-17-50-18-15-46/h1-10,20-21,23-24,31,44-45H,11-19,22,25H2/t31-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 715.74 g/mol, XLogP of 6.47, 11 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-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90801141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).