6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid

C17H21F3N2O4 — CID 58896390

IUPAC6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1cc2c(c(N3CCN(CC(F)(F)F)CC3)c1)OC(C(=O)O)CC2
InChIInChI=1S/C17H21F3N2O4/c1-25-12-8-11-2-3-14(16(23)24)26-15(11)13(9-12)22-6-4-21(5-7-22)10-17(18,19)20/h8-9,14H,2-7,10H2,1H3,(H,23,24)
InChIKeyIEUPFXFIYCZKLV-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.16
Rot. Bonds4

About 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid

6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 58896390) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID58896390
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1cc2c(c(N3CCN(CC(F)(F)F)CC3)c1)OC(C(=O)O)CC2
InChIInChI=1S/C17H21F3N2O4/c1-25-12-8-11-2-3-14(16(23)24)26-15(11)13(9-12)22-6-4-21(5-7-22)10-17(18,19)20/h8-9,14H,2-7,10H2,1H3,(H,23,24)
InChIKeyIEUPFXFIYCZKLV-UHFFFAOYSA-N
XLogP2.16
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 58896390) is 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid is COc1cc2c(c(N3CCN(CC(F)(F)F)CC3)c1)OC(C(=O)O)CC2.
What is the InChIKey of 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is IEUPFXFIYCZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-25-12-8-11-2-3-14(16(23)24)26-15(11)13(9-12)22-6-4-21(5-7-22)10-17(18,19)20/h8-9,14H,2-7,10H2,1H3,(H,23,24).
What are the key properties of 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 58896390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).