[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C34H38F3N3O3 — CID 69421235

IUPAC[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N3O3/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3/t30-/m1/s1
InChIKeyFZOMLYZNLAHNRC-SSEXGKCCSA-N
MW593.69 g/mol
LogP5.35
Rot. Bonds6

About [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 69421235) has the molecular formula C34H38F3N3O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID69421235
Molecular FormulaC34H38F3N3O3
Molecular Weight593.69 g/mol
Exact Mass593.29
IUPAC Name[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N3O3/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3/t30-/m1/s1
InChIKeyFZOMLYZNLAHNRC-SSEXGKCCSA-N
XLogP5.35
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 9799726
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 11703903
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(morpholino)methanone
CID 44249906
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 45269440
[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685794
naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687919
[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70696280
4-fluoro-3-methoxy-N-(1-(naphthalen-2-ylmethyl)piperidin-4-yl)benzamide
CID 44417855
N-(1-(3-methoxybenzyl)piperidin-4-yl)-2-naphthamide
CID 44431486
N-[1-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532910
N-{(3R)-1-[(6-Fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
CID 45273689

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 69421235) is [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CC#CCN3CCOCC3(C)C)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is FZOMLYZNLAHNRC-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H38F3N3O3/c1-33(2)24-43-17-16-39(33)13-7-6-12-38-14-15-40(32(41)28-20-29(34(35,36)37)22-31(21-28)42-3)30(23-38)19-25-10-11-26-8-4-5-9-27(26)18-25/h4-5,8-11,18,20-22,30H,12-17,19,23-24H2,1-3H3/t30-/m1/s1.
What are the key properties of [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 593.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[4-(3,3-dimethylmorpholin-4-yl)but-2-ynyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69421235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).