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

C26H33F3N4O2 — CID 58588914

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-5-10-30-4)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)26(27,28)29/h6-9,13,18,20-21,30H,5,10-12,14-15H2,1-4H3/t18-,20+,21+/m0/s1
InChIKeyJUHQFTPZCZTOFG-CEWLAPEOSA-N
MW490.57 g/mol
LogP4.37
Rot. Bonds8

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

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588914) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588914
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-5-10-30-4)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)26(27,28)29/h6-9,13,18,20-21,30H,5,10-12,14-15H2,1-4H3/t18-,20+,21+/m0/s1
InChIKeyJUHQFTPZCZTOFG-CEWLAPEOSA-N
XLogP4.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122
(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
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44476261
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544546
7-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545166
2-(2-methyl-1-pyridin-2-ylpropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545168
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(3,3,3-trifluoropropoxy)pyridin-3-yl]methyl]-1H-isoindole-1-carboxamide
CID 44552634

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588914) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]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-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is JUHQFTPZCZTOFG-CEWLAPEOSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-5-10-30-4)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)26(27,28)29/h6-9,13,18,20-21,30H,5,10-12,14-15H2,1-4H3/t18-,20+,21+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 490.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).