N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

C20H24F6N4O3 — CID 169215610

IUPACN-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCC(C)(NC(=O)CN1CC2CC1CN2CC(=O)Nc1cc(F)cc(OC(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H24F6N4O3/c1-19(2,20(24,25)26)28-17(32)10-30-8-13-6-14(30)7-29(13)9-16(31)27-12-3-11(21)4-15(5-12)33-18(22)23/h3-5,13-14,18H,6-10H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQHCDRSQKAHQAQG-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.58
Rot. Bonds8

About N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 169215610) has the molecular formula C20H24F6N4O3 and a molecular weight of 482.43 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID169215610
Molecular FormulaC20H24F6N4O3
Molecular Weight482.43 g/mol
Exact Mass482.18
IUPAC NameN-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCC(C)(NC(=O)CN1CC2CC1CN2CC(=O)Nc1cc(F)cc(OC(F)F)c1)C(F)(F)F
InChIInChI=1S/C20H24F6N4O3/c1-19(2,20(24,25)26)28-17(32)10-30-8-13-6-14(30)7-29(13)9-16(31)27-12-3-11(21)4-15(5-12)33-18(22)23/h3-5,13-14,18H,6-10H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQHCDRSQKAHQAQG-UHFFFAOYSA-N
XLogP2.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
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
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9131152
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 169216011
N-[2-[5-[2-(3-methoxyanilino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169215725
3-amino-4,4,4-trifluoro-N-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]butanamide
CID 143472844
N-[4-(difluoromethoxy)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 4818615
N-(3,5-difluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942185
N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215779
2-[(2S,5R)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 100620337
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (CID 169215610) is N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is CC(C)(NC(=O)CN1CC2CC1CN2CC(=O)Nc1cc(F)cc(OC(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is QHCDRSQKAHQAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N4O3/c1-19(2,20(24,25)26)28-17(32)10-30-8-13-6-14(30)7-29(13)9-16(31)27-12-3-11(21)4-15(5-12)33-18(22)23/h3-5,13-14,18H,6-10H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 482.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-5-fluorophenyl]-2-[5-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 169215610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).