N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide

C21H29ClFN5O — CID 169215620

IUPACN-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(c1nc2c(Cl)cc(F)cc2[nH]1)N1CC2CCC(C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C21H29ClFN5O/c1-12(20-24-17-8-13(23)7-16(22)19(17)25-20)27-9-14-5-6-15(10-27)28(14)11-18(29)26-21(2,3)4/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,24,25)(H,26,29)
InChIKeyXZTHVZFFENMEIR-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.48
Rot. Bonds4

About N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide

N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 169215620) has the molecular formula C21H29ClFN5O and a molecular weight of 421.95 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID169215620
Molecular FormulaC21H29ClFN5O
Molecular Weight421.95 g/mol
Exact Mass421.20
IUPAC NameN-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(c1nc2c(Cl)cc(F)cc2[nH]1)N1CC2CCC(C1)N2CC(=O)NC(C)(C)C
InChIInChI=1S/C21H29ClFN5O/c1-12(20-24-17-8-13(23)7-16(22)19(17)25-20)27-9-14-5-6-15(10-27)28(14)11-18(29)26-21(2,3)4/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,24,25)(H,26,29)
InChIKeyXZTHVZFFENMEIR-UHFFFAOYSA-N
XLogP3.48
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215895
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215853
4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
CID 169215609
N-tert-butyl-2-[2-[(4-ethyl-6-fluoro-1H-benzimidazol-2-yl)methyl]-2,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 169215658
(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate
CID 169215969
N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215764
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
CID 169216011
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215780
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
CID 169215782
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
N-tert-butyl-2-[4-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,4-diazepan-1-yl]acetamide
CID 135751742

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (CID 169215620) is N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is CC(c1nc2c(Cl)cc(F)cc2[nH]1)N1CC2CCC(C1)N2CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is XZTHVZFFENMEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN5O/c1-12(20-24-17-8-13(23)7-16(22)19(17)25-20)27-9-14-5-6-15(10-27)28(14)11-18(29)26-21(2,3)4/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,24,25)(H,26,29).
What are the key properties of N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide?
N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 421.95 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 169215620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).