N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

C21H26F3N3O3 — CID 118420413

IUPACN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O3/c1-13(2)11-20(4,25)12-29-17-6-5-15(9-18(17)30-21(22,23)24)16-7-8-26-19(10-16)27-14(3)28/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1
InChIKeyITANMUHQSHOARC-FQEVSTJZSA-N
MW425.45 g/mol
LogP4.75
Rot. Bonds8

About N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (PubChem CID 118420413) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
PubChem CID118420413
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O3/c1-13(2)11-20(4,25)12-29-17-6-5-15(9-18(17)30-21(22,23)24)16-7-8-26-19(10-16)27-14(3)28/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1
InChIKeyITANMUHQSHOARC-FQEVSTJZSA-N
XLogP4.75
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (CID 118420413) is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1.
What is the InChIKey of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The InChIKey is ITANMUHQSHOARC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-13(2)11-20(4,25)12-29-17-6-5-15(9-18(17)30-21(22,23)24)16-7-8-26-19(10-16)27-14(3)28/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide has a molecular weight of 425.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118420413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).