[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C25H30F3N3O3 — CID 58588785

IUPAC[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C25H30F3N3O3/c1-14(32)13-34-23-8-6-21(15(2)16(23)3)17(4)30-11-20-9-19(30)12-31(20)24(33)22-7-5-18(10-29-22)25(26,27)28/h5-8,10,14,17,19-20,32H,9,11-13H2,1-4H3/t14-,17+,19-,20-/m1/s1
InChIKeyDARYPWONDSSNRO-IXMYUCAJSA-N
MW477.53 g/mol
LogP4.14
Rot. Bonds6

About [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588785) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588785
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@@H](C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C25H30F3N3O3/c1-14(32)13-34-23-8-6-21(15(2)16(23)3)17(4)30-11-20-9-19(30)12-31(20)24(33)22-7-5-18(10-29-22)25(26,27)28/h5-8,10,14,17,19-20,32H,9,11-13H2,1-4H3/t14-,17+,19-,20-/m1/s1
InChIKeyDARYPWONDSSNRO-IXMYUCAJSA-N
XLogP4.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588785) is [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]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-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OC[C@@H](C)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 [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is DARYPWONDSSNRO-IXMYUCAJSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-14(32)13-34-23-8-6-21(15(2)16(23)3)17(4)30-11-20-9-19(30)12-31(20)24(33)22-7-5-18(10-29-22)25(26,27)28/h5-8,10,14,17,19-20,32H,9,11-13H2,1-4H3/t14-,17+,19-,20-/m1/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 477.53 g/mol, XLogP of 4.14, 6 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-[4-[(2R)-2-hydroxypropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).