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

C30H39F3N4O3 — CID 58588642

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN(C)C2CCOC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-12-5-11-35(4)23-10-13-39-18-23)9-7-26(19)21(3)36-16-25-14-24(36)17-37(25)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23?,24+,25+/m0/s1
InChIKeyWMVIUFXJOWNZJR-PVLGUKPESA-N
MW560.66 g/mol
LogP4.87
Rot. Bonds9

About [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588642) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588642
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN(C)C2CCOC2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-12-5-11-35(4)23-10-13-39-18-23)9-7-26(19)21(3)36-16-25-14-24(36)17-37(25)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23?,24+,25+/m0/s1
InChIKeyWMVIUFXJOWNZJR-PVLGUKPESA-N
XLogP4.87
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.87
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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

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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
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CID 44374695
Brd4-IN-5
CID 71617576
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CID 129625869
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CID 117616610
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CID 28312691
4-(2,3-Difluorobenzoyl)-7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
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CID 84600208
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CID 71183511
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CID 71183515

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588642) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCN(C)C2CCOC2)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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is WMVIUFXJOWNZJR-PVLGUKPESA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-19-20(2)28(40-12-5-11-35(4)23-10-13-39-18-23)9-7-26(19)21(3)36-16-25-14-24(36)17-37(25)29(38)27-8-6-22(15-34-27)30(31,32)33/h6-9,15,21,23-25H,5,10-14,16-18H2,1-4H3/t21-,23?,24+,25+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]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-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 560.66 g/mol, XLogP of 4.87, 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-[2,3-dimethyl-4-[3-[methyl(oxolan-3-yl)amino]propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).