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

C21H27F2N3O2 — CID 118419711

IUPACN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C21H27F2N3O2/c1-13(2)11-21(4,24)12-28-18-6-5-15(9-17(18)20(22)23)16-7-8-25-19(10-16)26-14(3)27/h5-10,13,20H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyYGRDQPIAALDLEG-NRFANRHFSA-N
MW391.46 g/mol
LogP4.79
Rot. Bonds8

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

N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide (PubChem CID 118419711) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
PubChem CID118419711
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC NameN-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIInChI=1S/C21H27F2N3O2/c1-13(2)11-21(4,24)12-28-18-6-5-15(9-17(18)20(22)23)16-7-8-25-19(10-16)26-14(3)27/h5-10,13,20H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1
InChIKeyYGRDQPIAALDLEG-NRFANRHFSA-N
XLogP4.79
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.79
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-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide (CID 118419711) is N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1.
What is the InChIKey of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide?
The InChIKey is YGRDQPIAALDLEG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-13(2)11-21(4,24)12-28-18-6-5-15(9-17(18)20(22)23)16-7-8-25-19(10-16)26-14(3)27/h5-10,13,20H,11-12,24H2,1-4H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide?
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide has a molecular weight of 391.46 g/mol, XLogP of 4.79, 8 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-2,4-dimethylpentoxy]-3-(difluoromethyl)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118419711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).