(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid

C27H25F3N2O4 — CID 168751647

IUPAC(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CCC(CC1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)19-6-3-17(4-7-19)15-36-22-20(8-5-18-2-1-13-31-21(18)22)24(33)32-23(25(34)35)26-11-9-16(14-26)10-12-26/h1-8,13,16,23H,9-12,14-15H2,(H,32,33)(H,34,35)/t16?,23-,26?/m1/s1
InChIKeyQHDPUZVEXMCIQK-FLAJSCJJSA-N
MW498.50 g/mol
LogP5.60
Rot. Bonds7

About (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid

(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid (PubChem CID 168751647) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
PubChem CID168751647
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CCC(CC1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)19-6-3-17(4-7-19)15-36-22-20(8-5-18-2-1-13-31-21(18)22)24(33)32-23(25(34)35)26-11-9-16(14-26)10-12-26/h1-8,13,16,23H,9-12,14-15H2,(H,32,33)(H,34,35)/t16?,23-,26?/m1/s1
InChIKeyQHDPUZVEXMCIQK-FLAJSCJJSA-N
XLogP5.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751884
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
1-[[1-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 69343981
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid (CID 168751647) is (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid is O=C(N[C@H](C(=O)O)C12CCC(CC1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The InChIKey is QHDPUZVEXMCIQK-FLAJSCJJSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)19-6-3-17(4-7-19)15-36-22-20(8-5-18-2-1-13-31-21(18)22)24(33)32-23(25(34)35)26-11-9-16(14-26)10-12-26/h1-8,13,16,23H,9-12,14-15H2,(H,32,33)(H,34,35)/t16?,23-,26?/m1/s1.
What are the key properties of (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid has a molecular weight of 498.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 168751647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).