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

C32H22F9NO4 — CID 58717817

IUPACmethyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C32H22F9NO4/c1-46-29(45)26(42-28(44)25-15-20(9-10-27(25)43)19-3-2-4-22(12-19)30(33,34)35)11-17-5-7-18(8-6-17)21-13-23(31(36,37)38)16-24(14-21)32(39,40)41/h2-10,12-16,26,43H,11H2,1H3,(H,42,44)/t26-/m0/s1
InChIKeyXOGHBOQGYMKORD-SANMLTNESA-N
MW655.51 g/mol
LogP8.30
Rot. Bonds7

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

methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 58717817) has the molecular formula C32H22F9NO4 and a molecular weight of 655.51 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
PubChem CID58717817
Molecular FormulaC32H22F9NO4
Molecular Weight655.51 g/mol
Exact Mass655.14
IUPAC Namemethyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C32H22F9NO4/c1-46-29(45)26(42-28(44)25-15-20(9-10-27(25)43)19-3-2-4-22(12-19)30(33,34)35)11-17-5-7-18(8-6-17)21-13-23(31(36,37)38)16-24(14-21)32(39,40)41/h2-10,12-16,26,43H,11H2,1H3,(H,42,44)/t26-/m0/s1
InChIKeyXOGHBOQGYMKORD-SANMLTNESA-N
XLogP8.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 59852556
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 67555968
N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 143002051
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
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 58717817) is methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The InChIKey is XOGHBOQGYMKORD-SANMLTNESA-N. The full InChI is InChI=1S/C32H22F9NO4/c1-46-29(45)26(42-28(44)25-15-20(9-10-27(25)43)19-3-2-4-22(12-19)30(33,34)35)11-17-5-7-18(8-6-17)21-13-23(31(36,37)38)16-24(14-21)32(39,40)41/h2-10,12-16,26,43H,11H2,1H3,(H,42,44)/t26-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 655.51 g/mol, XLogP of 8.30, 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-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58717817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).