[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone

C32H36F6N4O2 — CID 57155366

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone
SMILESCC1(C)COCCN1CC=CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1
InChIInChI=1S/C32H36F6N4O2/c1-30(2)22-44-16-15-41(30)11-6-5-10-39-13-14-42(27(20-39)21-40-12-9-23-7-3-4-8-28(23)40)29(43)24-17-25(31(33,34)35)19-26(18-24)32(36,37)38/h3-9,12,17-19,27H,10-11,13-16,20-22H2,1-2H3/t27-/m1/s1
InChIKeyVQWZJDZEYOSFLV-HHHXNRCGSA-N
MW622.65 g/mol
LogP6.17
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone (PubChem CID 57155366) has the molecular formula C32H36F6N4O2 and a molecular weight of 622.65 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone
PubChem CID57155366
Molecular FormulaC32H36F6N4O2
Molecular Weight622.65 g/mol
Exact Mass622.27
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone
SMILESCC1(C)COCCN1CC=CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1
InChIInChI=1S/C32H36F6N4O2/c1-30(2)22-44-16-15-41(30)11-6-5-10-39-13-14-42(27(20-39)21-40-12-9-23-7-3-4-8-28(23)40)29(43)24-17-25(31(33,34)35)19-26(18-24)32(36,37)38/h3-9,12,17-19,27H,10-11,13-16,20-22H2,1-2H3/t27-/m1/s1
InChIKeyVQWZJDZEYOSFLV-HHHXNRCGSA-N
XLogP6.17
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

3-fluoro-5-morpholin-4-yl-N-(1-(2-pyridin-4-ylethyl)-1H-indol-6-yl)benzamide
CID 5326869
[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
[1-[(4-Methylmorpholin-3-yl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 10200041
(4-isopropylpiperazin-1-yl)(3-(morpholinomethyl)-1H-indol-6-yl)methanone
CID 24783527
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2Z)-2-(2-morpholin-4-ylethoxyimino)ethyl]piperazin-1-yl]methanone
CID 44407971
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperazin-1-yl]methanone
CID 44408040
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(1-methylindol-7-yl)amino]-1-piperidyl]-1-piperidyl]methanone
CID 3008911
2-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 44213739
N-Methyl-N-[(E)-(R)-1-(1-methyl-1H-indol-3-ylmethyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-3,5-bis-trifluoromethyl-benzamide
CID 9830304
[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
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butylamino)-ethyl]-1H-indol-5-yl}-morpholin-4-yl-methanone
CID 44293651
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2Z)-2-(3-morpholin-4-ylpropoxyimino)ethyl]piperazin-1-yl]methanone
CID 44407998

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone (CID 57155366) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone is CC1(C)COCCN1CC=CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](Cn2ccc3ccccc32)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VQWZJDZEYOSFLV-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36F6N4O2/c1-30(2)22-44-16-15-41(30)11-6-5-10-39-13-14-42(27(20-39)21-40-12-9-23-7-3-4-8-28(23)40)29(43)24-17-25(31(33,34)35)19-26(18-24)32(36,37)38/h3-9,12,17-19,27H,10-11,13-16,20-22H2,1-2H3/t27-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 622.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-enyl]-2-(indol-1-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 57155366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).