(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

C17H17F6N5O — CID 162583987

IUPAC(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1CC(N2CCn3nc(C(F)(F)F)nc3C2)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)4-9(10)15-13(24)3-8(7-29-15)27-1-2-28-14(6-27)25-16(26-28)17(21,22)23/h4-5,8,13,15H,1-3,6-7,24H2/t8?,13-,15?/m0/s1
InChIKeyXNDUWPJESLWYQW-KYAFNEOASA-N
MW421.35 g/mol
LogP2.39
Rot. Bonds2

About (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine

(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 162583987) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID162583987
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Name(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESN[C@H]1CC(N2CCn3nc(C(F)(F)F)nc3C2)COC1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)4-9(10)15-13(24)3-8(7-29-15)27-1-2-28-14(6-27)25-16(26-28)17(21,22)23/h4-5,8,13,15H,1-3,6-7,24H2/t8?,13-,15?/m0/s1
InChIKeyXNDUWPJESLWYQW-KYAFNEOASA-N
XLogP2.39
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 24781048
(2R,3S)-5-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 162583986
(2R,3S,5R)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 59627524
(2R,3S,5R)-5-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16725327
(5S)-2-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]cyclohexan-1-amine
CID 143170674
(2R,3S,5R)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 16747667
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-amine
CID 118614037
(2R)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 143674557
(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 129045742
(1S,2R,5R)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11509977
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
CID 118614049

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 162583987) is (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is N[C@H]1CC(N2CCn3nc(C(F)(F)F)nc3C2)COC1c1cc(F)c(F)cc1F.
What is the InChIKey of (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is XNDUWPJESLWYQW-KYAFNEOASA-N. The full InChI is InChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)4-9(10)15-13(24)3-8(7-29-15)27-1-2-28-14(6-27)25-16(26-28)17(21,22)23/h4-5,8,13,15H,1-3,6-7,24H2/t8?,13-,15?/m0/s1.
What are the key properties of (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 421.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 162583987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).