[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C31H41F3N4O3 — CID 58588894

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOC1CCCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1
InChIInChI=1S/C31H41F3N4O3/c1-20-21(2)29(41-14-6-13-36-12-5-7-26(19-36)40-4)11-9-27(20)22(3)37-17-25-15-24(37)18-38(25)30(39)28-10-8-23(16-35-28)31(32,33)34/h8-11,16,22,24-26H,5-7,12-15,17-19H2,1-4H3/t22-,24+,25+,26?/m0/s1
InChIKeyKLZIDADKHXMOOY-IXNNWERGSA-N
MW574.69 g/mol
LogP5.26
Rot. Bonds9

About [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588894) has the molecular formula C31H41F3N4O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588894
Molecular FormulaC31H41F3N4O3
Molecular Weight574.69 g/mol
Exact Mass574.31
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOC1CCCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1
InChIInChI=1S/C31H41F3N4O3/c1-20-21(2)29(41-14-6-13-36-12-5-7-26(19-36)40-4)11-9-27(20)22(3)37-17-25-15-24(37)18-38(25)30(39)28-10-8-23(16-35-28)31(32,33)34/h8-11,16,22,24-26H,5-7,12-15,17-19H2,1-4H3/t22-,24+,25+,26?/m0/s1
InChIKeyKLZIDADKHXMOOY-IXNNWERGSA-N
XLogP5.26
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
US9790230, Example 51
CID 118695705
US9611262, Example 173
CID 118940713
4-(((1S,1aS,6bS)-1-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-5-yl)oxy)-N-methylpicolinamide
CID 121377582
4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 129189573
US9415055, (+)3-methoxy-2-methyl-N-[2-morpholino-2-[6-(trifluoromethyl)-3-pyridyl]ethyl]benzamide
CID 129625869
6-(4-(2-(2-Oxo-1,2-di(pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 117616610
[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273358
[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273790
Neb3etq3ZE
CID 9888983
(3,4-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 28312691

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588894) is [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is COC1CCCN(CCCOc2ccc([C@H](C)N3C[C@H]4C[C@@H]3CN4C(=O)c3ccc(C(F)(F)F)cn3)c(C)c2C)C1.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is KLZIDADKHXMOOY-IXNNWERGSA-N. The full InChI is InChI=1S/C31H41F3N4O3/c1-20-21(2)29(41-14-6-13-36-12-5-7-26(19-36)40-4)11-9-27(20)22(3)37-17-25-15-24(37)18-38(25)30(39)28-10-8-23(16-35-28)31(32,33)34/h8-11,16,22,24-26H,5-7,12-15,17-19H2,1-4H3/t22-,24+,25+,26?/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 574.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[3-(3-methoxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).