2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide

C28H36F3N5O3 — CID 58589145

IUPAC2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide
SMILESCc1c(OCCCN(C)CC(N)=O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C28H36F3N5O3/c1-17-18(2)25(39-11-5-10-34(4)16-26(32)37)9-7-23(17)19(3)35-14-22-12-21(35)15-36(22)27(38)24-8-6-20(13-33-24)28(29,30)31/h6-9,13,19,21-22H,5,10-12,14-16H2,1-4H3,(H2,32,37)/t19-,21+,22+/m0/s1
InChIKeyMAQLOINYIPBHBF-KSEOMHKRSA-N
MW547.62 g/mol
LogP3.56
Rot. Bonds10

About 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide

2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide (PubChem CID 58589145) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide
PubChem CID58589145
Molecular FormulaC28H36F3N5O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC Name2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide
SMILESCc1c(OCCCN(C)CC(N)=O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C28H36F3N5O3/c1-17-18(2)25(39-11-5-10-34(4)16-26(32)37)9-7-23(17)19(3)35-14-22-12-21(35)15-36(22)27(38)24-8-6-20(13-33-24)28(29,30)31/h6-9,13,19,21-22H,5,10-12,14-16H2,1-4H3,(H2,32,37)/t19-,21+,22+/m0/s1
InChIKeyMAQLOINYIPBHBF-KSEOMHKRSA-N
XLogP3.56
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide?
The IUPAC name of 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide (CID 58589145) is 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide.
What is the SMILES notation for 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide?
The canonical SMILES for 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide is Cc1c(OCCCN(C)CC(N)=O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide?
The InChIKey is MAQLOINYIPBHBF-KSEOMHKRSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-17-18(2)25(39-11-5-10-34(4)16-26(32)37)9-7-23(17)19(3)35-14-22-12-21(35)15-36(22)27(38)24-8-6-20(13-33-24)28(29,30)31/h6-9,13,19,21-22H,5,10-12,14-16H2,1-4H3,(H2,32,37)/t19-,21+,22+/m0/s1.
What are the key properties of 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide?
2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide has a molecular weight of 547.62 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,3-dimethyl-4-[(1S)-1-[(1R,4R)-5-[5-(trifluoromethyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]propyl-methylamino]acetamide is sourced from PubChem (CID 58589145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).