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

C28H37F3N4O3 — CID 58588956

IUPAC[(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOCCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C28H37F3N4O3/c1-18-19(2)26(38-12-5-10-32-11-13-37-4)9-7-24(18)20(3)34-16-23-14-22(34)17-35(23)27(36)25-8-6-21(15-33-25)28(29,30)31/h6-9,15,20,22-23,32H,5,10-14,16-17H2,1-4H3/t20-,22+,23+/m0/s1
InChIKeyNCOMFCQGTPRRDJ-MDNUFGMLSA-N
MW534.62 g/mol
LogP4.38
Rot. Bonds11

About [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588956) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588956
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCOCCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C
InChIInChI=1S/C28H37F3N4O3/c1-18-19(2)26(38-12-5-10-32-11-13-37-4)9-7-24(18)20(3)34-16-23-14-22(34)17-35(23)27(36)25-8-6-21(15-33-25)28(29,30)31/h6-9,15,20,22-23,32H,5,10-14,16-17H2,1-4H3/t20-,22+,23+/m0/s1
InChIKeyNCOMFCQGTPRRDJ-MDNUFGMLSA-N
XLogP4.38
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544546
7-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545166
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
6-but-3-enyl-4-[3-(difluoromethoxy)-5-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121342398
4-methoxy-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408174
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937563
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937598
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 44532595
N-[(3S)-5-(5-methylpyrazin-2-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
CID 70686683
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588956) is [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is COCCNCCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c(C)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is NCOMFCQGTPRRDJ-MDNUFGMLSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-18-19(2)26(38-12-5-10-32-11-13-37-4)9-7-24(18)20(3)34-16-23-14-22(34)17-35(23)27(36)25-8-6-21(15-33-25)28(29,30)31/h6-9,15,20,22-23,32H,5,10-14,16-17H2,1-4H3/t20-,22+,23+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[3-(2-methoxyethylamino)propoxy]-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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 534.62 g/mol, XLogP of 4.38, 11 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-(2-methoxyethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).