2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide

C31H25F3N2O6 — CID 67555968

IUPAC2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(O)C(=O)[C@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C31H25F3N2O6/c1-18(37)29(39)27(14-19-8-10-20(11-9-19)22-5-3-7-25(16-22)36(41)42)35-30(40)26-17-23(12-13-28(26)38)21-4-2-6-24(15-21)31(32,33)34/h2-13,15-18,27,37-38H,14H2,1H3,(H,35,40)/t18?,27-/m0/s1
InChIKeyMLTNUDBBVUQJER-UEEDVJNSSA-N
MW578.54 g/mol
LogP5.94
Rot. Bonds9

About 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide

2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 67555968) has the molecular formula C31H25F3N2O6 and a molecular weight of 578.54 g/mol. Its IUPAC name is 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID67555968
Molecular FormulaC31H25F3N2O6
Molecular Weight578.54 g/mol
Exact Mass578.17
IUPAC Name2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(O)C(=O)[C@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C31H25F3N2O6/c1-18(37)29(39)27(14-19-8-10-20(11-9-19)22-5-3-7-25(16-22)36(41)42)35-30(40)26-17-23(12-13-28(26)38)21-4-2-6-24(15-21)31(32,33)34/h2-13,15-18,27,37-38H,14H2,1H3,(H,35,40)/t18?,27-/m0/s1
InChIKeyMLTNUDBBVUQJER-UEEDVJNSSA-N
XLogP5.94
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
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-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
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
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 90690590
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 59852556
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide (CID 67555968) is 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide is CC(O)C(=O)[C@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MLTNUDBBVUQJER-UEEDVJNSSA-N. The full InChI is InChI=1S/C31H25F3N2O6/c1-18(37)29(39)27(14-19-8-10-20(11-9-19)22-5-3-7-25(16-22)36(41)42)35-30(40)26-17-23(12-13-28(26)38)21-4-2-6-24(15-21)31(32,33)34/h2-13,15-18,27,37-38H,14H2,1H3,(H,35,40)/t18?,27-/m0/s1.
What are the key properties of 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide?
2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.54 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2S)-4-hydroxy-1-[4-(3-nitrophenyl)phenyl]-3-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 67555968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).