2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C25H24F4N2O4 — CID 67207257

IUPAC2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H24F4N2O4/c1-2-20(24(33)34)31-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)31)30-23(32)13-35-17-7-3-14(4-8-17)25(27,28)29/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,30,32)(H,33,34)
InChIKeyVGIBYNWPWUCEHI-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.89
Rot. Bonds7

About 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67207257) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67207257
Molecular FormulaC25H24F4N2O4
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Name2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H24F4N2O4/c1-2-20(24(33)34)31-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)31)30-23(32)13-35-17-7-3-14(4-8-17)25(27,28)29/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,30,32)(H,33,34)
InChIKeyVGIBYNWPWUCEHI-UHFFFAOYSA-N
XLogP4.89
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67207257) is 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is VGIBYNWPWUCEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O4/c1-2-20(24(33)34)31-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)31)30-23(32)13-35-17-7-3-14(4-8-17)25(27,28)29/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 492.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67207257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).