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

C28H36F3N3O2 — CID 11547884

IUPAC[(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN(C)C)ccc(C(C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24H,6,13-17H2,1-5H3/t20?,23-,24-/m0/s1
InChIKeyKDEYKORXDBCMIF-BMTNDILFSA-N
MW503.61 g/mol
LogP5.31
Rot. Bonds8

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

[(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11547884) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11547884
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name[(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCN(C)C)ccc(C(C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24H,6,13-17H2,1-5H3/t20?,23-,24-/m0/s1
InChIKeyKDEYKORXDBCMIF-BMTNDILFSA-N
XLogP5.31
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(6-(3-(Piperidin-1-yl)propoxy)naphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 11501506
A-349821 free base
CID 9954017
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 44275807
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 44275443
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 44275508
[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methanone
CID 44275553
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N,N-diethylbenzamide
CID 44275619
[4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 44275793
6-(1-Propan-2-ylpiperidin-4-yl)oxy-2-(1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
CID 127036598
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(2-methylpyrrolidin-1-yl)methanone
CID 11619374
(4-(3-(Dimethylamino)-1-(4-(trifluoromethyl)phenoxy)propyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948320
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217637

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11547884) is [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCN(C)C)ccc(C(C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KDEYKORXDBCMIF-BMTNDILFSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-18-19(2)26(36-14-6-13-32(4)5)12-11-25(18)20(3)33-16-24-15-23(33)17-34(24)27(35)21-7-9-22(10-8-21)28(29,30)31/h7-12,20,23-24H,6,13-17H2,1-5H3/t20?,23-,24-/m0/s1.
What are the key properties of [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 503.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11547884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).