[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C30H39F3N4O3 — CID 58588844

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCN2CCCC(O)C2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-13-5-12-35-11-4-6-25(38)18-35)9-8-26(19)21(3)36-16-24-14-23(36)17-37(24)29(39)22-7-10-28(34-15-22)30(31,32)33/h7-10,15,21,23-25,38H,4-6,11-14,16-18H2,1-3H3/t21-,23+,24+,25?/m0/s1
InChIKeyNNMNWTZIJVQWMX-YTRJTFIPSA-N
MW560.66 g/mol
LogP4.60
Rot. Bonds8

About [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588844) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588844
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCCN2CCCC(O)C2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-13-5-12-35-11-4-6-25(38)18-35)9-8-26(19)21(3)36-16-24-14-23(36)17-37(24)29(39)22-7-10-28(34-15-22)30(31,32)33/h7-10,15,21,23-25,38H,4-6,11-14,16-18H2,1-3H3/t21-,23+,24+,25?/m0/s1
InChIKeyNNMNWTZIJVQWMX-YTRJTFIPSA-N
XLogP4.60
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
4-[8-[[5-Ethoxy-4-methyl-2-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68092930
(6-{2-[2-(3-Hydroxy-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 22274513
(6-{2-[2-((R)-2-Hydroxymethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374751
N-[(3S)-5-(5-methylpyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 70686683
N-((2S,3R,11bS)-3-((S)-1-hydroxyethyl)-4-oxo-10-(o-tolyloxy)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl)-N-methylnicotinamide
CID 46902497
[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanone
CID 172437271
[3-[2-(Hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 156815202
[2-(5,6,7,8-Tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 46100177
5-{[4-(4-{[1-(1-Methylethyl)-4-piperidinyl]oxy}phenyl)-1-piperidinyl]carbonyl}-2-(trifluoromethyl)pyridine
CID 11408904

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588844) is [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCN2CCCC(O)C2)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is NNMNWTZIJVQWMX-YTRJTFIPSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-19-20(2)27(40-13-5-12-35-11-4-6-25(38)18-35)9-8-26(19)21(3)36-16-24-14-23(36)17-37(24)29(39)22-7-10-28(34-15-22)30(31,32)33/h7-10,15,21,23-25,38H,4-6,11-14,16-18H2,1-3H3/t21-,23+,24+,25?/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 560.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).