4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C27H28F4N2O5 — CID 162565896

IUPAC4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C27H28F4N2O5/c28-16-6-11-22-20(14-16)25(32(17-7-8-17)23(34)12-13-24(35)36)19-2-1-3-21(19)33(22)26(37)15-4-9-18(10-5-15)38-27(29,30)31/h4-6,9-11,14,17,19,21,25-26,37H,1-3,7-8,12-13H2,(H,35,36)/t19-,21+,25-,26?/m1/s1
InChIKeyUFWRTIQERHEYRS-APXIWZAXSA-N
MW536.52 g/mol
LogP5.30
Rot. Bonds8

About 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 162565896) has the molecular formula C27H28F4N2O5 and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID162565896
Molecular FormulaC27H28F4N2O5
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C27H28F4N2O5/c28-16-6-11-22-20(14-16)25(32(17-7-8-17)23(34)12-13-24(35)36)19-2-1-3-21(19)33(22)26(37)15-4-9-18(10-5-15)38-27(29,30)31/h4-6,9-11,14,17,19,21,25-26,37H,1-3,7-8,12-13H2,(H,35,36)/t19-,21+,25-,26?/m1/s1
InChIKeyUFWRTIQERHEYRS-APXIWZAXSA-N
XLogP5.30
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 162565896) is 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is UFWRTIQERHEYRS-APXIWZAXSA-N. The full InChI is InChI=1S/C27H28F4N2O5/c28-16-6-11-22-20(14-16)25(32(17-7-8-17)23(34)12-13-24(35)36)19-2-1-3-21(19)33(22)26(37)15-4-9-18(10-5-15)38-27(29,30)31/h4-6,9-11,14,17,19,21,25-26,37H,1-3,7-8,12-13H2,(H,35,36)/t19-,21+,25-,26?/m1/s1.
What are the key properties of 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 536.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 162565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).