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

C28H32F3N5O2 — CID 58589191

IUPAC[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCn2cncn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H32F3N5O2/c1-18-19(2)26(38-12-4-11-34-17-32-16-33-34)10-9-25(18)20(3)35-14-24-13-23(35)15-36(24)27(37)21-5-7-22(8-6-21)28(29,30)31/h5-10,16-17,20,23-24H,4,11-15H2,1-3H3/t20-,23+,24+/m0/s1
InChIKeyCSZTWXAKQMHQGT-TUACAJSNSA-N
MW527.59 g/mol
LogP5.04
Rot. Bonds8

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

[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58589191) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58589191
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCn2cncn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H32F3N5O2/c1-18-19(2)26(38-12-4-11-34-17-32-16-33-34)10-9-25(18)20(3)35-14-24-13-23(35)15-36(24)27(37)21-5-7-22(8-6-21)28(29,30)31/h5-10,16-17,20,23-24H,4,11-15H2,1-3H3/t20-,23+,24+/m0/s1
InChIKeyCSZTWXAKQMHQGT-TUACAJSNSA-N
XLogP5.04
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.04
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-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58589191) is [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCn2cncn2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CSZTWXAKQMHQGT-TUACAJSNSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18-19(2)26(38-12-4-11-34-17-32-16-33-34)10-9-25(18)20(3)35-14-24-13-23(35)15-36(24)27(37)21-5-7-22(8-6-21)28(29,30)31/h5-10,16-17,20,23-24H,4,11-15H2,1-3H3/t20-,23+,24+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,4R)-5-[(1S)-1-[2,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 527.59 g/mol, XLogP of 5.04, 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-(1,2,4-triazol-1-yl)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58589191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).