N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine

C32H32F3N3O4 — CID 167221768

IUPACN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
SMILESFC(F)(F)c1nccnc1N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H32F3N3O4/c33-32(34,35)30-31(37-17-16-36-30)38-26-21-40-27(22-39-18-23-10-4-1-5-11-23)29(42-20-25-14-8-3-9-15-25)28(26)41-19-24-12-6-2-7-13-24/h1-17,26-29H,18-22H2,(H,37,38)/t26-,27+,28+,29-/m0/s1
InChIKeyMZKUNGSDYNTZAG-AUAHOFGGSA-N
MW579.62 g/mol
LogP6.06
Rot. Bonds12

About N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine

N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine (PubChem CID 167221768) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
PubChem CID167221768
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC NameN-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
SMILESFC(F)(F)c1nccnc1N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H32F3N3O4/c33-32(34,35)30-31(37-17-16-36-30)38-26-21-40-27(22-39-18-23-10-4-1-5-11-23)29(42-20-25-14-8-3-9-15-25)28(26)41-19-24-12-6-2-7-13-24/h1-17,26-29H,18-22H2,(H,37,38)/t26-,27+,28+,29-/m0/s1
InChIKeyMZKUNGSDYNTZAG-AUAHOFGGSA-N
XLogP6.06
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine (CID 167221768) is N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine is FC(F)(F)c1nccnc1N[C@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is MZKUNGSDYNTZAG-AUAHOFGGSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c33-32(34,35)30-31(37-17-16-36-30)38-26-21-40-27(22-39-18-23-10-4-1-5-11-23)29(42-20-25-14-8-3-9-15-25)28(26)41-19-24-12-6-2-7-13-24/h1-17,26-29H,18-22H2,(H,37,38)/t26-,27+,28+,29-/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine?
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 579.62 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 167221768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).