methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate

C20H25F3N4O3 — CID 118429917

IUPACmethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27-18(28)29-4/h5-8,10,12H,9,11,24H2,1-4H3,(H,25,27,28)/t19-/m0/s1
InChIKeyCCSQCFFXUWSLHY-IBGZPJMESA-N
MW426.44 g/mol
LogP4.48
Rot. Bonds7

About methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 118429917) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID118429917
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27-18(28)29-4/h5-8,10,12H,9,11,24H2,1-4H3,(H,25,27,28)/t19-/m0/s1
InChIKeyCCSQCFFXUWSLHY-IBGZPJMESA-N
XLogP4.48
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate (CID 118429917) is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1.
What is the InChIKey of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is CCSQCFFXUWSLHY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-12(2)9-19(3,24)11-30-16-10-26-15(8-14(16)20(21,22)23)13-5-6-25-17(7-13)27-18(28)29-4/h5-8,10,12H,9,11,24H2,1-4H3,(H,25,27,28)/t19-/m0/s1.
What are the key properties of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 426.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).