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

C27H34F3N3O3 — CID 58588725

IUPAC[(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCC(C)(C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H34F3N3O3/c1-16-17(2)24(36-11-10-26(4,5)35)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)27(28,29)30/h6-9,13,18,20-21,35H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyQNKSIAHCOIZFBN-CEWLAPEOSA-N
MW505.58 g/mol
LogP4.92
Rot. Bonds7

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

[(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588725) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-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-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588725
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCC(C)(C)O)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H34F3N3O3/c1-16-17(2)24(36-11-10-26(4,5)35)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)27(28,29)30/h6-9,13,18,20-21,35H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyQNKSIAHCOIZFBN-CEWLAPEOSA-N
XLogP4.92
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405361
2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405373
US10112899, Example 184
CID 118656385
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-hydroxy-6-methylheptoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162643126
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162663803
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-4-methyl-3-propan-2-ylpentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162668108
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(6-ethyl-6-hydroxyoctoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162669760
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162672631
N-[2-(diethylamino)ethyl]-1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162673654
N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 50961849
(5-Fluoropyridin-2-yl)(3-(2-(hydroxymethyl)-4-(2-isopropylphenoxy)phenyl)pyrrolidin-1-yl)methanone
CID 156814844

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-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-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588725) is [(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-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-(3-hydroxy-3-methylbutoxy)-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-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCC(C)(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-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is QNKSIAHCOIZFBN-CEWLAPEOSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-16-17(2)24(36-11-10-26(4,5)35)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-31-23)27(28,29)30/h6-9,13,18,20-21,35H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 505.58 g/mol, XLogP of 4.92, 7 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-(3-hydroxy-3-methylbutoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).