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

C21H26F3N3O4 — CID 118429666

IUPACmethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O4/c1-13(2)11-20(3,25)12-30-16-6-5-14(9-17(16)31-21(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
InChIKeyHAPXQAGUUXSYBV-FQEVSTJZSA-N
MW441.45 g/mol
LogP4.97
Rot. Bonds8

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

methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate (PubChem CID 118429666) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate
PubChem CID118429666
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Namemethyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIInChI=1S/C21H26F3N3O4/c1-13(2)11-20(3,25)12-30-16-6-5-14(9-17(16)31-21(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
InChIKeyHAPXQAGUUXSYBV-FQEVSTJZSA-N
XLogP4.97
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate (CID 118429666) is methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate?
The InChIKey is HAPXQAGUUXSYBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-13(2)11-20(3,25)12-30-16-6-5-14(9-17(16)31-21(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-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate has a molecular weight of 441.45 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).