3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

C29H20F9NO7 — CID 20742387

IUPAC3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H20F9NO7/c30-27(31,32)18-9-17(10-19(11-18)28(33,34)35)22(40)12-21(14-5-7-20(8-6-14)46-29(36,37)38)24(42)15-1-3-16(4-2-15)25(43)39-13-23(41)26(44)45/h1-11,21,23,41H,12-13H2,(H,39,43)(H,44,45)
InChIKeyCGVUCWKBFQROTG-UHFFFAOYSA-N
MW665.46 g/mol
LogP6.04
Rot. Bonds11

About 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 20742387) has the molecular formula C29H20F9NO7 and a molecular weight of 665.46 g/mol. Its IUPAC name is 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID20742387
Molecular FormulaC29H20F9NO7
Molecular Weight665.46 g/mol
Exact Mass665.11
IUPAC Name3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H20F9NO7/c30-27(31,32)18-9-17(10-19(11-18)28(33,34)35)22(40)12-21(14-5-7-20(8-6-14)46-29(36,37)38)24(42)15-1-3-16(4-2-15)25(43)39-13-23(41)26(44)45/h1-11,21,23,41H,12-13H2,(H,39,43)(H,44,45)
InChIKeyCGVUCWKBFQROTG-UHFFFAOYSA-N
XLogP6.04
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.46
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic 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

3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
2-hydroxy-3-[[4-[3-oxo-1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]propyl]sulfonylbenzoyl]amino]propanoic acid
CID 20742042
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23508907
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 111441258
N-[2-(dimethylamino)-2-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 43001663
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
N-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 107833571
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 20742387) is 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(CC(C(=O)c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is CGVUCWKBFQROTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F9NO7/c30-27(31,32)18-9-17(10-19(11-18)28(33,34)35)22(40)12-21(14-5-7-20(8-6-14)46-29(36,37)38)24(42)15-1-3-16(4-2-15)25(43)39-13-23(41)26(44)45/h1-11,21,23,41H,12-13H2,(H,39,43)(H,44,45).
What are the key properties of 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 665.46 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 20742387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).