N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide

C18H19FN2O4 — CID 129381989

IUPACN-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@@H](C)C[C@@H](O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O4/c1-11(10-17(22)13-6-8-14(19)9-7-13)20-18(23)15-4-3-5-16(12(15)2)21(24)25/h3-9,11,17,22H,10H2,1-2H3,(H,20,23)/t11-,17+/m0/s1
InChIKeyBUEFCRSLVDZAKO-APPDUMDISA-N
MW346.36 g/mol
LogP3.28
Rot. Bonds6

About N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide

N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 129381989) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID129381989
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC NameN-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@@H](C)C[C@@H](O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19FN2O4/c1-11(10-17(22)13-6-8-14(19)9-7-13)20-18(23)15-4-3-5-16(12(15)2)21(24)25/h3-9,11,17,22H,10H2,1-2H3,(H,20,23)/t11-,17+/m0/s1
InChIKeyBUEFCRSLVDZAKO-APPDUMDISA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.28
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

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N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
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N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
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2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
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CID 99995319

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide (CID 129381989) is N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N[C@@H](C)C[C@@H](O)c2ccc(F)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is BUEFCRSLVDZAKO-APPDUMDISA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-11(10-17(22)13-6-8-14(19)9-7-13)20-18(23)15-4-3-5-16(12(15)2)21(24)25/h3-9,11,17,22H,10H2,1-2H3,(H,20,23)/t11-,17+/m0/s1.
What are the key properties of N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide?
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 346.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 129381989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).