(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide

C19H16F6N2O4 — CID 59107792

IUPAC(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
SMILESC[C@H](C[C@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F6N2O4/c1-11(12-5-3-2-4-6-12)10-17(29,19(23,24)25)16(28)26-13-7-8-15(27(30)31)14(9-13)18(20,21)22/h2-9,11,29H,10H2,1H3,(H,26,28)/t11-,17+/m1/s1
InChIKeyRETGATTXHQWSOT-DIFFPNOSSA-N
MW450.34 g/mol
LogP5.04
Rot. Bonds6

About (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide

(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide (PubChem CID 59107792) has the molecular formula C19H16F6N2O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
PubChem CID59107792
Molecular FormulaC19H16F6N2O4
Molecular Weight450.34 g/mol
Exact Mass450.10
IUPAC Name(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
SMILESC[C@H](C[C@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H16F6N2O4/c1-11(12-5-3-2-4-6-12)10-17(29,19(23,24)25)16(28)26-13-7-8-15(27(30)31)14(9-13)18(20,21)22/h2-9,11,29H,10H2,1H3,(H,26,28)/t11-,17+/m1/s1
InChIKeyRETGATTXHQWSOT-DIFFPNOSSA-N
XLogP5.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-hydroxy-N,4-diphenyl-2-(trifluoromethyl)pentanamide
CID 174555977
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The IUPAC name of (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide (CID 59107792) is (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The canonical SMILES for (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide is C[C@H](C[C@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
The InChIKey is RETGATTXHQWSOT-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H16F6N2O4/c1-11(12-5-3-2-4-6-12)10-17(29,19(23,24)25)16(28)26-13-7-8-15(27(30)31)14(9-13)18(20,21)22/h2-9,11,29H,10H2,1H3,(H,26,28)/t11-,17+/m1/s1.
What are the key properties of (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide?
(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide has a molecular weight of 450.34 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 59107792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).