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

C16H22F3N5O — CID 128996029

IUPAC(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1
InChIInChI=1S/C16H22F3N5O/c1-2-24-10-12(8-22-24)15-13(4-3-7-25-15)21-9-14-20-5-6-23(14)11-16(17,18)19/h5-6,8,10,13,15,21H,2-4,7,9,11H2,1H3/t13-,15+/m0/s1
InChIKeyBKSNXIXHIBDNRR-DZGCQCFKSA-N
MW357.38 g/mol
LogP2.67
Rot. Bonds6

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

(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine (PubChem CID 128996029) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
PubChem CID128996029
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1
InChIInChI=1S/C16H22F3N5O/c1-2-24-10-12(8-22-24)15-13(4-3-7-25-15)21-9-14-20-5-6-23(14)11-16(17,18)19/h5-6,8,10,13,15,21H,2-4,7,9,11H2,1H3/t13-,15+/m0/s1
InChIKeyBKSNXIXHIBDNRR-DZGCQCFKSA-N
XLogP2.67
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.67
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-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The IUPAC name of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine (CID 128996029) is (2R,3S)-2-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine is CCn1cc([C@H]2OCCC[C@@H]2NCc2nccn2CC(F)(F)F)cn1.
What is the InChIKey of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
The InChIKey is BKSNXIXHIBDNRR-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22F3N5O/c1-2-24-10-12(8-22-24)15-13(4-3-7-25-15)21-9-14-20-5-6-23(14)11-16(17,18)19/h5-6,8,10,13,15,21H,2-4,7,9,11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine?
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine has a molecular weight of 357.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]oxan-3-amine is sourced from PubChem (CID 128996029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).