N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide

C20H24ClF3N4O3 — CID 169215653

IUPACN-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
SMILESCOc1cc(Cl)cc(NC(=O)CN2CC3CC(C2)N3CC(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H24ClF3N4O3/c1-31-16-5-12(21)4-13(6-16)25-17(29)10-27-8-14-7-15(9-27)28(14)11-18(30)26-19(2-3-19)20(22,23)24/h4-6,14-15H,2-3,7-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyPYHXNIYCLJYLFJ-UHFFFAOYSA-N
MW460.88 g/mol
LogP2.26
Rot. Bonds7

About N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide

N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide (PubChem CID 169215653) has the molecular formula C20H24ClF3N4O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
PubChem CID169215653
Molecular FormulaC20H24ClF3N4O3
Molecular Weight460.88 g/mol
Exact Mass460.15
IUPAC NameN-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
SMILESCOc1cc(Cl)cc(NC(=O)CN2CC3CC(C2)N3CC(=O)NC2(C(F)(F)F)CC2)c1
InChIInChI=1S/C20H24ClF3N4O3/c1-31-16-5-12(21)4-13(6-16)25-17(29)10-27-8-14-7-15(9-27)28(14)11-18(30)26-19(2-3-19)20(22,23)24/h4-6,14-15H,2-3,7-11H2,1H3,(H,25,29)(H,26,30)
InChIKeyPYHXNIYCLJYLFJ-UHFFFAOYSA-N
XLogP2.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215721
N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215779
N-[3-(difluoromethoxy)-4,5-difluorophenyl]-2-[(1S,4S)-5-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 169215738
N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169215701
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846
N-(3-chloro-5-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 2916697
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 169216011
N-(3,5-dimethoxyphenyl)-2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetamide
CID 95129086
2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 170266925
1-(3-chloro-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175721828
N-(3,5-dimethoxyphenyl)-2-[3-(fluoromethyl)piperidin-1-yl]acetamide
CID 171337842
N-(3,5-dimethoxyphenyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2109103

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The IUPAC name of N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide (CID 169215653) is N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide is COc1cc(Cl)cc(NC(=O)CN2CC3CC(C2)N3CC(=O)NC2(C(F)(F)F)CC2)c1.
What is the InChIKey of N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The InChIKey is PYHXNIYCLJYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3/c1-31-16-5-12(21)4-13(6-16)25-17(29)10-27-8-14-7-15(9-27)28(14)11-18(30)26-19(2-3-19)20(22,23)24/h4-6,14-15H,2-3,7-11H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide has a molecular weight of 460.88 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide is sourced from PubChem (CID 169215653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).