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

C25H24F4N2O3 — CID 67205486

IUPAC2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H24F4N2O3/c1-2-20(24(33)34)31-21-9-7-16(26)12-18(21)19-13-17(8-10-22(19)31)30-23(32)11-14-3-5-15(6-4-14)25(27,28)29/h3-7,9,12,17,20H,2,8,10-11,13H2,1H3,(H,30,32)(H,33,34)
InChIKeyHQXCVUOLYJAMGX-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.05
Rot. Bonds6

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

2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205486) has the molecular formula C25H24F4N2O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205486
Molecular FormulaC25H24F4N2O3
Molecular Weight476.47 g/mol
Exact Mass476.17
IUPAC Name2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H24F4N2O3/c1-2-20(24(33)34)31-21-9-7-16(26)12-18(21)19-13-17(8-10-22(19)31)30-23(32)11-14-3-5-15(6-4-14)25(27,28)29/h3-7,9,12,17,20H,2,8,10-11,13H2,1H3,(H,30,32)(H,33,34)
InChIKeyHQXCVUOLYJAMGX-UHFFFAOYSA-N
XLogP5.05
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67207257
2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204841
2-[6-fluoro-3-[(2-phenoxyacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204857
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205799
2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205261
2-[6-fluoro-3-[3-(4-methylsulfonylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206278
2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205117
2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206699
2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205948
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67427000
2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67426472

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205486) is 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is HQXCVUOLYJAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O3/c1-2-20(24(33)34)31-21-9-7-16(26)12-18(21)19-13-17(8-10-22(19)31)30-23(32)11-14-3-5-15(6-4-14)25(27,28)29/h3-7,9,12,17,20H,2,8,10-11,13H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 476.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).