N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide

C21H19ClFN3O2 — CID 166039897

IUPACN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cccc(C(C)Oc3cc(Cl)cnc3N)c2)ccc1F
InChIInChI=1S/C21H19ClFN3O2/c1-12-8-15(6-7-18(12)23)21(27)26-17-5-3-4-14(9-17)13(2)28-19-10-16(22)11-25-20(19)24/h3-11,13H,1-2H3,(H2,24,25)(H,26,27)
InChIKeyOCZHQVUYNBRDLI-UHFFFAOYSA-N
MW399.85 g/mol
LogP5.16
Rot. Bonds5

About N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide

N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide (PubChem CID 166039897) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
PubChem CID166039897
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cccc(C(C)Oc3cc(Cl)cnc3N)c2)ccc1F
InChIInChI=1S/C21H19ClFN3O2/c1-12-8-15(6-7-18(12)23)21(27)26-17-5-3-4-14(9-17)13(2)28-19-10-16(22)11-25-20(19)24/h3-11,13H,1-2H3,(H2,24,25)(H,26,27)
InChIKeyOCZHQVUYNBRDLI-UHFFFAOYSA-N
XLogP5.16
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide
CID 139489285
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methylbenzamide
CID 139489308
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-chloro-5-methylbenzamide
CID 166039896
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 139489207
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-methoxybenzamide
CID 139489368
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 166039821
3-[(1S)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]-N-(3-cyanophenyl)benzamide
CID 163204610
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-1-methyl-3,4-dihydro-2H-quinoline-7-carboxamide
CID 139489334
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-cyanocyclopropyl)benzamide
CID 166039838
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 139506738
N-[3-[(1R)-1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-isocyanocyclopropyl)benzamide
CID 166039827
N-[3-[(1R)-1-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]ethyl]phenyl]-3,4-dimethylbenzamide
CID 139489246

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide (CID 166039897) is N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)Nc2cccc(C(C)Oc3cc(Cl)cnc3N)c2)ccc1F.
What is the InChIKey of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide?
The InChIKey is OCZHQVUYNBRDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12-8-15(6-7-18(12)23)21(27)26-17-5-3-4-14(9-17)13(2)28-19-10-16(22)11-25-20(19)24/h3-11,13H,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide?
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide has a molecular weight of 399.85 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 166039897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).