N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide

C21H19ClF3N3O3 — CID 162446527

IUPACN-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)C(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C21H19ClF3N3O3/c22-18-8-12(5-6-26-18)27-19(30)11-1-4-17(23)16(7-11)21(24,25)20(31)28-13-2-3-14(28)10-15(29)9-13/h1,4-8,13-15,29H,2-3,9-10H2,(H,26,27,30)
InChIKeyDKMWZJZUEUHALA-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.73
Rot. Bonds4

About N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide

N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide (PubChem CID 162446527) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide
PubChem CID162446527
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC NameN-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)C(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C21H19ClF3N3O3/c22-18-8-12(5-6-26-18)27-19(30)11-1-4-17(23)16(7-11)21(24,25)20(31)28-13-2-3-14(28)10-15(29)9-13/h1,4-8,13-15,29H,2-3,9-10H2,(H,26,27,30)
InChIKeyDKMWZJZUEUHALA-UHFFFAOYSA-N
XLogP3.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-4-fluorophenyl)(3-hydroxy-3-(((5-methylpyridin-2-yl)methylamino)methyl)-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 52948486
[1-(2-Chloro-5-fluorobenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203332
[1-(3-Chloro-4-fluorobenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203368
[1-(2-Chloro-4-fluorobenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203369
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 10277090
2-chloro-N-[1-(4-hydroxypiperidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]-N-methylpyridine-3-carboxamide
CID 20137959
N-(2-chloropyridin-4-yl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44546974
3-(4-chlorophenyl)-5-cyclohexyl-N-[(1R)-3-hydroxy-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]benzamide
CID 58449380
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide
CID 58998604
N-[3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 59212283
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-piperidin-3-ylethanone
CID 69153272
N-[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-6-chloro-N-[(3-ethylphenyl)methyl]pyridine-3-carboxamide
CID 72485168

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide (CID 162446527) is N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide is O=C(Nc1ccnc(Cl)c1)c1ccc(F)c(C(F)(F)C(=O)N2C3CCC2CC(O)C3)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is DKMWZJZUEUHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-18-8-12(5-6-26-18)27-19(30)11-1-4-17(23)16(7-11)21(24,25)20(31)28-13-2-3-14(28)10-15(29)9-13/h1,4-8,13-15,29H,2-3,9-10H2,(H,26,27,30).
What are the key properties of N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide?
N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 453.85 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-3-[1,1-difluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 162446527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).