(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine

C15H20F3N5O — CID 128968523

IUPAC(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1
InChIInChI=1S/C15H20F3N5O/c1-22-9-11(7-21-22)14-12(3-2-6-24-14)20-8-13-19-4-5-23(13)10-15(16,17)18/h4-5,7,9,12,14,20H,2-3,6,8,10H2,1H3/t12-,14+/m0/s1
InChIKeyHYLJKIOJFWOZAW-GXTWGEPZSA-N
MW343.35 g/mol
LogP2.19
Rot. Bonds5

About (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine (PubChem CID 128968523) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
PubChem CID128968523
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1
InChIInChI=1S/C15H20F3N5O/c1-22-9-11(7-21-22)14-12(3-2-6-24-14)20-8-13-19-4-5-23(13)10-15(16,17)18/h4-5,7,9,12,14,20H,2-3,6,8,10H2,1H3/t12-,14+/m0/s1
InChIKeyHYLJKIOJFWOZAW-GXTWGEPZSA-N
XLogP2.19
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine (CID 128968523) is (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine is Cn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1.
What is the InChIKey of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The InChIKey is HYLJKIOJFWOZAW-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-22-9-11(7-21-22)14-12(3-2-6-24-14)20-8-13-19-4-5-23(13)10-15(16,17)18/h4-5,7,9,12,14,20H,2-3,6,8,10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine has a molecular weight of 343.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine is sourced from PubChem (CID 128968523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).