N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide

C27H26F3N5O5 — CID 6724603

IUPACN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O5/c28-27(29,30)18-4-3-5-19(16-18)31-23-7-2-1-6-22(23)25(37)32-24(17-36)26(38)34-14-12-33(13-15-34)20-8-10-21(11-9-20)35(39)40/h1-11,16,24,31,36H,12-15,17H2,(H,32,37)/t24-/m0/s1
InChIKeyWMXMYPOJAMDGNX-DEOSSOPVSA-N
MW557.53 g/mol
LogP3.80
Rot. Bonds8

About N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide

N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide (PubChem CID 6724603) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
PubChem CID6724603
Molecular FormulaC27H26F3N5O5
Molecular Weight557.53 g/mol
Exact Mass557.19
IUPAC NameN-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O5/c28-27(29,30)18-4-3-5-19(16-18)31-23-7-2-1-6-22(23)25(37)32-24(17-36)26(38)34-14-12-33(13-15-34)20-8-10-21(11-9-20)35(39)40/h1-11,16,24,31,36H,12-15,17H2,(H,32,37)/t24-/m0/s1
InChIKeyWMXMYPOJAMDGNX-DEOSSOPVSA-N
XLogP3.80
TPSA128.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 26199826
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723730
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724590
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 4121954
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 4227522
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 4660034
2-[[2-(4-nitrophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60589058
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide (CID 6724603) is N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide is O=C(N[C@@H](CO)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The InChIKey is WMXMYPOJAMDGNX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c28-27(29,30)18-4-3-5-19(16-18)31-23-7-2-1-6-22(23)25(37)32-24(17-36)26(38)34-14-12-33(13-15-34)20-8-10-21(11-9-20)35(39)40/h1-11,16,24,31,36H,12-15,17H2,(H,32,37)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide has a molecular weight of 557.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 6724603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).