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

C26H33F3N4O2 — CID 58588873

IUPAC[(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCN(C)C)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-10-31(4)5)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-30-23)26(27,28)29/h6-9,13,18,20-21H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyOBZSFZCTXVYVSQ-CEWLAPEOSA-N
MW490.57 g/mol
LogP4.32
Rot. Bonds7

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

[(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588873) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588873
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCN(C)C)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-10-31(4)5)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-30-23)26(27,28)29/h6-9,13,18,20-21H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyOBZSFZCTXVYVSQ-CEWLAPEOSA-N
XLogP4.32
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{[6-(2-{2-[(2R)-methylpyrrolidinyl]ethyl}-1-benzofuran-5-yl)-3-pyridinyl]carbonyl}morpholine
CID 44374493
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
(6-{2-[2-((2R,5R)-2,5-Dimethyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374695
4-methoxy-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408174
4-[2-(2,4-difluorophenoxy)-5-(morpholine-4-carbonyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 71617575
Brd4-IN-5
CID 71617576
6-(4-(2-(Pyridin-4-yl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 86272610
US9415055, (+)3-methoxy-2-methyl-N-[2-morpholino-2-[6-(trifluoromethyl)-3-pyridyl]ethyl]benzamide
CID 129625869
N,N-diethyl-1-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-3-pyrrolidinamine
CID 24790439
6-(4-(2-(2-Oxo-1,2-di(pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 117616610
N-[1-[2-[[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 2810668

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588873) is [(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCN(C)C)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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is OBZSFZCTXVYVSQ-CEWLAPEOSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-16-17(2)24(35-11-10-31(4)5)9-7-22(16)18(3)32-14-21-12-20(32)15-33(21)25(34)23-8-6-19(13-30-23)26(27,28)29/h6-9,13,18,20-21H,10-12,14-15H2,1-5H3/t18-,20+,21+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 490.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).