[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone

C32H37F6N3O3 — CID 57049976

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone
SMILESCOCC1COCCN1CC#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1
InChIInChI=1S/C32H37F6N3O3/c1-22-6-7-24(14-23(22)2)15-28-19-39(8-4-5-9-40-12-13-44-21-29(40)20-43-3)10-11-41(28)30(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h6-7,14,16-18,28-29H,8-13,15,19-21H2,1-3H3/t28-,29?/m1/s1
InChIKeyLUAQQVLXWVDRSH-FICMROCWSA-N
MW625.65 g/mol
LogP5.06
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone (PubChem CID 57049976) has the molecular formula C32H37F6N3O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone
PubChem CID57049976
Molecular FormulaC32H37F6N3O3
Molecular Weight625.65 g/mol
Exact Mass625.27
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone
SMILESCOCC1COCCN1CC#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1
InChIInChI=1S/C32H37F6N3O3/c1-22-6-7-24(14-23(22)2)15-28-19-39(8-4-5-9-40-12-13-44-21-29(40)20-43-3)10-11-41(28)30(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h6-7,14,16-18,28-29H,8-13,15,19-21H2,1-3H3/t28-,29?/m1/s1
InChIKeyLUAQQVLXWVDRSH-FICMROCWSA-N
XLogP5.06
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone (CID 57049976) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone is COCC1COCCN1CC#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone?
The InChIKey is LUAQQVLXWVDRSH-FICMROCWSA-N. The full InChI is InChI=1S/C32H37F6N3O3/c1-22-6-7-24(14-23(22)2)15-28-19-39(8-4-5-9-40-12-13-44-21-29(40)20-43-3)10-11-41(28)30(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h6-7,14,16-18,28-29H,8-13,15,19-21H2,1-3H3/t28-,29?/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone has a molecular weight of 625.65 g/mol, XLogP of 5.06, 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)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57049976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).