2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide

C19H26ClFN4O2 — CID 170266925

IUPAC2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,3)23-18(27)11-25-9-15-7-16(25)8-24(15)10-17(26)22-14-5-12(20)4-13(21)6-14/h4-6,15-16H,7-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-/m0/s1
InChIKeyATBWSMSDQMZBBR-HOTGVXAUSA-N
MW396.89 g/mol
LogP2.09
Rot. Bonds5

About 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide

2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide (PubChem CID 170266925) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide
PubChem CID170266925
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,3)23-18(27)11-25-9-15-7-16(25)8-24(15)10-17(26)22-14-5-12(20)4-13(21)6-14/h4-6,15-16H,7-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-/m0/s1
InChIKeyATBWSMSDQMZBBR-HOTGVXAUSA-N
XLogP2.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide with MolForge

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Related Compounds

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-(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
N-(3-chloro-5-fluorophenyl)-2-[2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetamide
CID 169215233
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-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
CID 169215782
N-(3-chloro-5-fluorophenyl)-3-(ethylamino)propanamide
CID 107365757
N-(3-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107365899
2-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 107363768
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
2-(4-aminopyrazol-1-yl)-N-(3-chloro-5-fluorophenyl)acetamide
CID 107363404
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9131120

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The IUPAC name of 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) is 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The canonical SMILES for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide is CC(C)(C)NC(=O)CN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
The InChIKey is ATBWSMSDQMZBBR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-19(2,3)23-18(27)11-25-9-15-7-16(25)8-24(15)10-17(26)22-14-5-12(20)4-13(21)6-14/h4-6,15-16H,7-11H2,1-3H3,(H,22,26)(H,23,27)/t15-,16-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide?
2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide has a molecular weight of 396.89 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(3-chloro-5-fluorophenyl)acetamide is sourced from PubChem (CID 170266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).