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

C33H39F6N5O3 — CID 21041073

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone
SMILESC/C(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCCN1CCOCC1
InChIInChI=1S/C33H39F6N5O3/c1-23(41-47-14-4-8-42-12-15-46-16-13-42)7-9-43-10-11-44(28(22-43)19-25-21-40-30-6-3-2-5-29(25)30)31(45)24-17-26(32(34,35)36)20-27(18-24)33(37,38)39/h2-3,5-6,17-18,20-21,28,40H,4,7-16,19,22H2,1H3/b41-23-/t28-/m1/s1
InChIKeyUUPAVGLFLYUYFK-PPMPQVTDSA-N
MW667.69 g/mol
LogP6.08
Rot. Bonds11

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone (PubChem CID 21041073) has the molecular formula C33H39F6N5O3 and a molecular weight of 667.69 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone
PubChem CID21041073
Molecular FormulaC33H39F6N5O3
Molecular Weight667.69 g/mol
Exact Mass667.30
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone
SMILESC/C(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCCN1CCOCC1
InChIInChI=1S/C33H39F6N5O3/c1-23(41-47-14-4-8-42-12-15-46-16-13-42)7-9-43-10-11-44(28(22-43)19-25-21-40-30-6-3-2-5-29(25)30)31(45)24-17-26(32(34,35)36)20-27(18-24)33(37,38)39/h2-3,5-6,17-18,20-21,28,40H,4,7-16,19,22H2,1H3/b41-23-/t28-/m1/s1
InChIKeyUUPAVGLFLYUYFK-PPMPQVTDSA-N
XLogP6.08
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone (CID 21041073) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone is C/C(CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N/OCCCN1CCOCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone?
The InChIKey is UUPAVGLFLYUYFK-PPMPQVTDSA-N. The full InChI is InChI=1S/C33H39F6N5O3/c1-23(41-47-14-4-8-42-12-15-46-16-13-42)7-9-43-10-11-44(28(22-43)19-25-21-40-30-6-3-2-5-29(25)30)31(45)24-17-26(32(34,35)36)20-27(18-24)33(37,38)39/h2-3,5-6,17-18,20-21,28,40H,4,7-16,19,22H2,1H3/b41-23-/t28-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone has a molecular weight of 667.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 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-[(3Z)-3-(3-morpholin-4-ylpropoxyimino)butyl]piperazin-1-yl]methanone is sourced from PubChem (CID 21041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).