N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide

C20H23F4N3O2 — CID 118419999

IUPACN-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H23F4N3O2/c1-11(2)6-15(25)10-29-19-16(20(22,23)24)7-14(8-17(19)21)13-4-5-26-18(9-13)27-12(3)28/h4-5,7-9,11,15H,6,10,25H2,1-3H3,(H,26,27,28)/t15-/m0/s1
InChIKeyXYXJLVVKIBEGES-HNNXBMFYSA-N
MW413.42 g/mol
LogP4.62
Rot. Bonds7

About N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide

N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide (PubChem CID 118419999) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
PubChem CID118419999
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC NameN-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H23F4N3O2/c1-11(2)6-15(25)10-29-19-16(20(22,23)24)7-14(8-17(19)21)13-4-5-26-18(9-13)27-12(3)28/h4-5,7-9,11,15H,6,10,25H2,1-3H3,(H,26,27,28)/t15-/m0/s1
InChIKeyXYXJLVVKIBEGES-HNNXBMFYSA-N
XLogP4.62
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide (CID 118419999) is N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide?
The InChIKey is XYXJLVVKIBEGES-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-11(2)6-15(25)10-29-19-16(20(22,23)24)7-14(8-17(19)21)13-4-5-26-18(9-13)27-12(3)28/h4-5,7-9,11,15H,6,10,25H2,1-3H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide?
N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide has a molecular weight of 413.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-amino-4-methylpentoxy]-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118419999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).