[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone

C35H40F6N4O4 — CID 87824889

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCOCCOCOc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C35H40F6N4O4/c1-24-5-6-25(17-32(24)49-23-48-15-14-47-2)16-30-22-44(11-10-43-9-7-31-26(21-43)4-3-8-42-31)12-13-45(30)33(46)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41/h3-6,8,17-20,30H,7,9-16,21-23H2,1-2H3/t30-/m1/s1
InChIKeyRKAWRRLNKGXJFH-SSEXGKCCSA-N
MW694.72 g/mol
LogP5.85
Rot. Bonds12

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone (PubChem CID 87824889) has the molecular formula C35H40F6N4O4 and a molecular weight of 694.72 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone
PubChem CID87824889
Molecular FormulaC35H40F6N4O4
Molecular Weight694.72 g/mol
Exact Mass694.30
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCOCCOCOc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C35H40F6N4O4/c1-24-5-6-25(17-32(24)49-23-48-15-14-47-2)16-30-22-44(11-10-43-9-7-31-26(21-43)4-3-8-42-31)12-13-45(30)33(46)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41/h3-6,8,17-20,30H,7,9-16,21-23H2,1-2H3/t30-/m1/s1
InChIKeyRKAWRRLNKGXJFH-SSEXGKCCSA-N
XLogP5.85
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-((6-(benzo[d][1,3]dioxol-5-yl)pyridin-3-yl)methyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
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{(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-hexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl}-(6-(trifluoromethyl)pyridin-3-yl)methanone
CID 11525777
[(6R,9aS)-6-(4-ethoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11554417
[(6R,9aS)-6-[4-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11598375
[(6R,9aS)-6-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11612885
((6R,9aS)-6-[4-(2-hydroxy-ethoxy)-2,3-dimethyl-phenyl]-octahydro-pyrido[1,2-a]pyrazin-2-yl)-(6-trifluoromethyl-pyridin-3-yl)-methanone
CID 11641472
[(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11691888
[(6R,9aS)-6-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11698843
1-[3,5-Bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)methoxy]-4-methylbenzyl]-4-[3-(3-pyridyl)-2-propynyl]piperazine
CID 21076982
(E)-N-[(2S)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44538154

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone (CID 87824889) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone is COCCOCOc1cc(C[C@@H]2CN(CCN3CCc4ncccc4C3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is RKAWRRLNKGXJFH-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H40F6N4O4/c1-24-5-6-25(17-32(24)49-23-48-15-14-47-2)16-30-22-44(11-10-43-9-7-31-26(21-43)4-3-8-42-31)12-13-45(30)33(46)27-18-28(34(36,37)38)20-29(19-27)35(39,40)41/h3-6,8,17-20,30H,7,9-16,21-23H2,1-2H3/t30-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 694.72 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-[[3-(2-methoxyethoxymethoxy)-4-methylphenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87824889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).