methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

C30H22ClF4NO4 — CID 58717761

IUPACmethyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C30H22ClF4NO4/c1-40-29(39)26(14-17-2-4-18(5-3-17)21-8-12-25(32)24(31)16-21)36-28(38)23-15-20(9-13-27(23)37)19-6-10-22(11-7-19)30(33,34)35/h2-13,15-16,26,37H,14H2,1H3,(H,36,38)/t26-/m0/s1
InChIKeyXJPINZIKGVNFHP-SANMLTNESA-N
MW571.95 g/mol
LogP7.05
Rot. Bonds7

About methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 58717761) has the molecular formula C30H22ClF4NO4 and a molecular weight of 571.95 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
PubChem CID58717761
Molecular FormulaC30H22ClF4NO4
Molecular Weight571.95 g/mol
Exact Mass571.12
IUPAC Namemethyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C30H22ClF4NO4/c1-40-29(39)26(14-17-2-4-18(5-3-17)21-8-12-25(32)24(31)16-21)36-28(38)23-15-20(9-13-27(23)37)19-6-10-22(11-7-19)30(33,34)35/h2-13,15-16,26,37H,14H2,1H3,(H,36,38)/t26-/m0/s1
InChIKeyXJPINZIKGVNFHP-SANMLTNESA-N
XLogP7.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate 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

methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426
2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69208114
N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11239188
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 59852556
N-[(1R)-2-[4-(3-chloro-4-fluorophenoxy)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 11444892
N-[(1R)-2-[4-(4-chlorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 59852593

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 58717761) is methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O.
What is the InChIKey of methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The InChIKey is XJPINZIKGVNFHP-SANMLTNESA-N. The full InChI is InChI=1S/C30H22ClF4NO4/c1-40-29(39)26(14-17-2-4-18(5-3-17)21-8-12-25(32)24(31)16-21)36-28(38)23-15-20(9-13-27(23)37)19-6-10-22(11-7-19)30(33,34)35/h2-13,15-16,26,37H,14H2,1H3,(H,36,38)/t26-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 571.95 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58717761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).