N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine

C22H25F3N4O5 — CID 171558883

IUPACN-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCC[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](COc4cnccn4)(O3)[C@@H]2O1
InChIInChI=1S/C22H25F3N4O5/c1-20(2)32-9-6-13-17(29-15-5-3-4-14(28-15)22(23,24)25)19-31-12-21(34-19,18(13)33-20)11-30-16-10-26-7-8-27-16/h3-5,7-8,10,13,17-19H,6,9,11-12H2,1-2H3,(H,28,29)/t13-,17-,18-,19+,21+/m1/s1
InChIKeyICICDLJWEQTCJH-UTEVZBQWSA-N
MW482.46 g/mol
LogP3.03
Rot. Bonds5

About N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine

N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 171558883) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID171558883
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC NameN-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCC[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](COc4cnccn4)(O3)[C@@H]2O1
InChIInChI=1S/C22H25F3N4O5/c1-20(2)32-9-6-13-17(29-15-5-3-4-14(28-15)22(23,24)25)19-31-12-21(34-19,18(13)33-20)11-30-16-10-26-7-8-27-16/h3-5,7-8,10,13,17-19H,6,9,11-12H2,1-2H3,(H,28,29)/t13-,17-,18-,19+,21+/m1/s1
InChIKeyICICDLJWEQTCJH-UTEVZBQWSA-N
XLogP3.03
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557281
5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
CID 171558270
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558894
(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953480

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine (CID 171558883) is N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine is CC1(C)OCC[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC[C@](COc4cnccn4)(O3)[C@@H]2O1.
What is the InChIKey of N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ICICDLJWEQTCJH-UTEVZBQWSA-N. The full InChI is InChI=1S/C22H25F3N4O5/c1-20(2)32-9-6-13-17(29-15-5-3-4-14(28-15)22(23,24)25)19-31-12-21(34-19,18(13)33-20)11-30-16-10-26-7-8-27-16/h3-5,7-8,10,13,17-19H,6,9,11-12H2,1-2H3,(H,28,29)/t13-,17-,18-,19+,21+/m1/s1.
What are the key properties of N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine?
N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 482.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171558883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).