1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol

C16H16F3N5O — CID 47059492

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1cnc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C16H16F3N5O/c1-24-9-8-21-14(24)15(25,16(17,18)19)6-7-20-13-10-22-11-4-2-3-5-12(11)23-13/h2-5,8-10,25H,6-7H2,1H3,(H,20,23)
InChIKeySXOKCXAMRPKKIF-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.62
Rot. Bonds5

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol (PubChem CID 47059492) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
PubChem CID47059492
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1cnc2ccccc2n1)C(F)(F)F
InChIInChI=1S/C16H16F3N5O/c1-24-9-8-21-14(24)15(25,16(17,18)19)6-7-20-13-10-22-11-4-2-3-5-12(11)23-13/h2-5,8-10,25H,6-7H2,1H3,(H,20,23)
InChIKeySXOKCXAMRPKKIF-UHFFFAOYSA-N
XLogP2.62
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol (CID 47059492) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol is Cn1ccnc1C(O)(CCNc1cnc2ccccc2n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol?
The InChIKey is SXOKCXAMRPKKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-24-9-8-21-14(24)15(25,16(17,18)19)6-7-20-13-10-22-11-4-2-3-5-12(11)23-13/h2-5,8-10,25H,6-7H2,1H3,(H,20,23).
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol has a molecular weight of 351.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol is sourced from PubChem (CID 47059492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).