(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate

C25H25F3N2O5 — CID 155070832

IUPAC(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate
SMILESO=CC(OC(=O)N1CCN(C(c2ccc3c(c2)CCO3)c2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)22(15-31)35-24(32)30-9-7-29(8-10-30)23(18-1-3-20-16(13-18)5-11-33-20)19-2-4-21-17(14-19)6-12-34-21/h1-4,13-15,22-23H,5-12H2
InChIKeyWTTGBGXDLZTYHU-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.53
Rot. Bonds5

About (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate

(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 155070832) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate
PubChem CID155070832
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate
SMILESO=CC(OC(=O)N1CCN(C(c2ccc3c(c2)CCO3)c2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIInChI=1S/C25H25F3N2O5/c26-25(27,28)22(15-31)35-24(32)30-9-7-29(8-10-30)23(18-1-3-20-16(13-18)5-11-33-20)19-2-4-21-17(14-19)6-12-34-21/h1-4,13-15,22-23H,5-12H2
InChIKeyWTTGBGXDLZTYHU-UHFFFAOYSA-N
XLogP3.53
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 140663928
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine
CID 43198478
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827537
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240485
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyacetaldehyde
CID 130690343
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)-1-pyrrolidin-1-ylethanone
CID 116851344
2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetamide
CID 62225836
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,3,3-tetrafluoropropan-1-amine
CID 79660691

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate (CID 155070832) is (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate is O=CC(OC(=O)N1CCN(C(c2ccc3c(c2)CCO3)c2ccc3c(c2)CCO3)CC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is WTTGBGXDLZTYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c26-25(27,28)22(15-31)35-24(32)30-9-7-29(8-10-30)23(18-1-3-20-16(13-18)5-11-33-20)19-2-4-21-17(14-19)6-12-34-21/h1-4,13-15,22-23H,5-12H2.
What are the key properties of (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate?
(1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxopropan-2-yl) 4-[bis(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155070832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).