N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide

C21H27ClF3N3O — CID 169215779

IUPACN-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
SMILESO=C(CN1CC2CC(C1)N2CC(F)(F)C1CCCCC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C21H27ClF3N3O/c22-15-6-16(23)8-17(7-15)26-20(29)12-27-10-18-9-19(11-27)28(18)13-21(24,25)14-4-2-1-3-5-14/h6-8,14,18-19H,1-5,9-13H2,(H,26,29)
InChIKeyMVXQPLNOFHEUFU-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.39
Rot. Bonds6

About N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide

N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide (PubChem CID 169215779) has the molecular formula C21H27ClF3N3O and a molecular weight of 429.91 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
PubChem CID169215779
Molecular FormulaC21H27ClF3N3O
Molecular Weight429.91 g/mol
Exact Mass429.18
IUPAC NameN-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
SMILESO=C(CN1CC2CC(C1)N2CC(F)(F)C1CCCCC1)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C21H27ClF3N3O/c22-15-6-16(23)8-17(7-15)26-20(29)12-27-10-18-9-19(11-27)28(18)13-21(24,25)14-4-2-1-3-5-14/h6-8,14,18-19H,1-5,9-13H2,(H,26,29)
InChIKeyMVXQPLNOFHEUFU-UHFFFAOYSA-N
XLogP4.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-5-fluorophenyl)-2-(2-cyclopentyl-2,2-difluoroethyl)-2-azaspiro[3.5]nonane-7-carboxamide
CID 169216205
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-(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
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-chloro-5-fluorophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107365899
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)azepane-1-carboxamide
CID 103774779
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-[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-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 107363768
2-(1-aminocyclohexyl)-N-(3-chloro-5-fluorophenyl)acetamide
CID 107365940
2-[1-[(3-chloro-5-fluorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 107368637

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide (CID 169215779) is N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide is O=C(CN1CC2CC(C1)N2CC(F)(F)C1CCCCC1)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
The InChIKey is MVXQPLNOFHEUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N3O/c22-15-6-16(23)8-17(7-15)26-20(29)12-27-10-18-9-19(11-27)28(18)13-21(24,25)14-4-2-1-3-5-14/h6-8,14,18-19H,1-5,9-13H2,(H,26,29).
What are the key properties of N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide?
N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide has a molecular weight of 429.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-2-[6-(2-cyclohexyl-2,2-difluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide is sourced from PubChem (CID 169215779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).