(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

C18H22F3N5O — CID 110197782

IUPAC(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H22F3N5O/c1-24-10-14(27)8-15(24)17-23-22-16-11-25(6-7-26(16)17)9-12-2-4-13(5-3-12)18(19,20)21/h2-5,14-15,27H,6-11H2,1H3/t14-,15+/m1/s1
InChIKeySUJKRXGXKQHUEY-CABCVRRESA-N
MW381.40 g/mol
LogP2.05
Rot. Bonds3

About (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol

(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (PubChem CID 110197782) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
PubChem CID110197782
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H22F3N5O/c1-24-10-14(27)8-15(24)17-23-22-16-11-25(6-7-26(16)17)9-12-2-4-13(5-3-12)18(19,20)21/h2-5,14-15,27H,6-11H2,1H3/t14-,15+/m1/s1
InChIKeySUJKRXGXKQHUEY-CABCVRRESA-N
XLogP2.05
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol (CID 110197782) is (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
The InChIKey is SUJKRXGXKQHUEY-CABCVRRESA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-24-10-14(27)8-15(24)17-23-22-16-11-25(6-7-26(16)17)9-12-2-4-13(5-3-12)18(19,20)21/h2-5,14-15,27H,6-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol?
(3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol has a molecular weight of 381.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-[7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 110197782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).