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

C38H41F6N5O3 — CID 91097972

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=C(NOCCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C38H41F6N5O3/c39-37(40,41)30-21-28(22-31(24-30)38(42,43)44)36(50)49-15-14-48(26-32(49)23-29-25-45-35-10-5-4-9-33(29)35)13-11-34(27-7-2-1-3-8-27)46-52-18-6-12-47-16-19-51-20-17-47/h1-5,7-11,21-22,24-25,32,45-46H,6,12-20,23,26H2/t32-/m1/s1
InChIKeyGQGQAWUIWAJYGZ-JGCGQSQUSA-N
MW729.77 g/mol
LogP6.86
Rot. Bonds12

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 91097972) has the molecular formula C38H41F6N5O3 and a molecular weight of 729.77 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-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-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID91097972
Molecular FormulaC38H41F6N5O3
Molecular Weight729.77 g/mol
Exact Mass729.31
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=C(NOCCCN2CCOCC2)c2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C38H41F6N5O3/c39-37(40,41)30-21-28(22-31(24-30)38(42,43)44)36(50)49-15-14-48(26-32(49)23-29-25-45-35-10-5-4-9-33(29)35)13-11-34(27-7-2-1-3-8-27)46-52-18-6-12-47-16-19-51-20-17-47/h1-5,7-11,21-22,24-25,32,45-46H,6,12-20,23,26H2/t32-/m1/s1
InChIKeyGQGQAWUIWAJYGZ-JGCGQSQUSA-N
XLogP6.86
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.77
LogP ≤ 56.86
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-(3-morpholin-4-ylpropoxyamino)-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-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 91097972) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-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-(3-morpholin-4-ylpropoxyamino)-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-(3-morpholin-4-ylpropoxyamino)-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(NOCCCN2CCOCC2)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-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is GQGQAWUIWAJYGZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H41F6N5O3/c39-37(40,41)30-21-28(22-31(24-30)38(42,43)44)36(50)49-15-14-48(26-32(49)23-29-25-45-35-10-5-4-9-33(29)35)13-11-34(27-7-2-1-3-8-27)46-52-18-6-12-47-16-19-51-20-17-47/h1-5,7-11,21-22,24-25,32,45-46H,6,12-20,23,26H2/t32-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 729.77 g/mol, XLogP of 6.86, 12 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-(3-morpholin-4-ylpropoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91097972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).