4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C22H22F3N7O2S — CID 21062741

IUPAC4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C22H22F3N7O2S/c23-22(24,25)13-15-12-16-20(26-14-27-21(16)35-15)31-9-7-30(8-10-31)19(33)6-3-11-34-32-18-5-2-1-4-17(18)28-29-32/h1-2,4-5,12,14H,3,6-11,13H2
InChIKeyKCRMVHSMUDGGGV-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.10
Rot. Bonds7

About 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 21062741) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID21062741
Molecular FormulaC22H22F3N7O2S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C22H22F3N7O2S/c23-22(24,25)13-15-12-16-20(26-14-27-21(16)35-15)31-9-7-30(8-10-31)19(33)6-3-11-34-32-18-5-2-1-4-17(18)28-29-32/h1-2,4-5,12,14H,3,6-11,13H2
InChIKeyKCRMVHSMUDGGGV-UHFFFAOYSA-N
XLogP3.10
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 21062741) is 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is KCRMVHSMUDGGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c23-22(24,25)13-15-12-16-20(26-14-27-21(16)35-15)31-9-7-30(8-10-31)19(33)6-3-11-34-32-18-5-2-1-4-17(18)28-29-32/h1-2,4-5,12,14H,3,6-11,13H2.
What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 505.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 21062741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).