N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide

C19H27ClFN3O2 — CID 170676046

IUPACN-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
SMILES[2H]C1([2H])CC(CNC(=O)c2cc(F)cc(Cl)c2)CC([2H])([2H])N1CC(=O)NC(C)(C)C
InChIInChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)/i6D2,7D2
InChIKeyJOCLITFYIMJMNK-KXGHAPEVSA-N
MW387.92 g/mol
LogP2.84
Rot. Bonds5

About N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide

N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide (PubChem CID 170676046) has the molecular formula C19H27ClFN3O2 and a molecular weight of 387.92 g/mol. Its IUPAC name is N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
PubChem CID170676046
Molecular FormulaC19H27ClFN3O2
Molecular Weight387.92 g/mol
Exact Mass387.20
IUPAC NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
SMILES[2H]C1([2H])CC(CNC(=O)c2cc(F)cc(Cl)c2)CC([2H])([2H])N1CC(=O)NC(C)(C)C
InChIInChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)/i6D2,7D2
InChIKeyJOCLITFYIMJMNK-KXGHAPEVSA-N
XLogP2.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
N-[[1-[2-(tert-butylcarbamoylamino)ethyl]piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 71517047
3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 144968662
3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257
CID 163296590
CID 163296590
CID 163296582
CID 163296582
CID 163296581
CID 163296581
3-chloro-N-[[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-5-fluorobenzamide
CID 170152788
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
CID 89410604
N-[[1-[2-[tert-butyl(methyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 44540506

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide (CID 170676046) is N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide.
What is the SMILES notation for N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The canonical SMILES for N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide is [2H]C1([2H])CC(CNC(=O)c2cc(F)cc(Cl)c2)CC([2H])([2H])N1CC(=O)NC(C)(C)C.
What is the InChIKey of N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The InChIKey is JOCLITFYIMJMNK-KXGHAPEVSA-N. The full InChI is InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)/i6D2,7D2.
What are the key properties of N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide has a molecular weight of 387.92 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide is sourced from PubChem (CID 170676046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).