methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate

C21H26F3N3O3 — CID 118429871

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O3/c1-13(2)11-20(3,25)12-30-17-6-5-14(9-16(17)21(22,23)24)15-7-8-26-18(10-15)27-19(28)29-4/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1
InChIKeyQKEUFTAZOLHEAI-FQEVSTJZSA-N
MW425.45 g/mol
LogP5.09
Rot. Bonds7

About methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate (PubChem CID 118429871) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate
PubChem CID118429871
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O3/c1-13(2)11-20(3,25)12-30-17-6-5-14(9-16(17)21(22,23)24)15-7-8-26-18(10-15)27-19(28)29-4/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1
InChIKeyQKEUFTAZOLHEAI-FQEVSTJZSA-N
XLogP5.09
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate (CID 118429871) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is QKEUFTAZOLHEAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-13(2)11-20(3,25)12-30-17-6-5-14(9-16(17)21(22,23)24)15-7-8-26-18(10-15)27-19(28)29-4/h5-10,13H,11-12,25H2,1-4H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 425.45 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).