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

C29H37F3N4O3 — CID 58588932

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C29H37F3N4O3/c1-19-20(2)27(39-12-4-9-34-10-13-38-14-11-34)8-6-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-7-5-22(16-33-26)29(30,31)32/h5-8,16,21,23-24H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyJBECACTWZKIKOG-QPTUXGOLSA-N
MW546.63 g/mol
LogP4.48
Rot. Bonds8

About [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588932) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588932
Molecular FormulaC29H37F3N4O3
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C29H37F3N4O3/c1-19-20(2)27(39-12-4-9-34-10-13-38-14-11-34)8-6-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-7-5-22(16-33-26)29(30,31)32/h5-8,16,21,23-24H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyJBECACTWZKIKOG-QPTUXGOLSA-N
XLogP4.48
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.48
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-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]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
Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
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
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
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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588932) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is JBECACTWZKIKOG-QPTUXGOLSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-19-20(2)27(39-12-4-9-34-10-13-38-14-11-34)8-6-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-7-5-22(16-33-26)29(30,31)32/h5-8,16,21,23-24H,4,9-15,17-18H2,1-3H3/t21-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)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-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 546.63 g/mol, XLogP of 4.48, 8 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-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).