[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

C21H18F3N7O2 — CID 646876

IUPAC[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)20-25-17(29-8-10-30(11-9-29)19(32)15-7-4-12-33-15)16-18(26-20)31(28-27-16)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyBHOZQYCAEWBMCV-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.84
Rot. Bonds4

About [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 646876) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID646876
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)20-25-17(29-8-10-30(11-9-29)19(32)15-7-4-12-33-15)16-18(26-20)31(28-27-16)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyBHOZQYCAEWBMCV-UHFFFAOYSA-N
XLogP2.84
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 646876) is [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1.
What is the InChIKey of [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is BHOZQYCAEWBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)20-25-17(29-8-10-30(11-9-29)19(32)15-7-4-12-33-15)16-18(26-20)31(28-27-16)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2.
What are the key properties of [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 457.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-benzyl-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 646876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).