N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

C26H34FN3O3 — CID 129422775

IUPACN-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C26H34FN3O3/c1-18(2)13-29(26(31)19(3)4)16-22-15-28(14-20-8-10-24(11-9-20)30(32)33)17-25(22)21-6-5-7-23(27)12-21/h5-12,18-19,22,25H,13-17H2,1-4H3/t22-,25-/m0/s1
InChIKeyHXSNRJVTBZZWJU-DHLKQENFSA-N
MW455.57 g/mol
LogP5.09
Rot. Bonds9

About N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide

N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 129422775) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID129422775
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC NameN-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C26H34FN3O3/c1-18(2)13-29(26(31)19(3)4)16-22-15-28(14-20-8-10-24(11-9-20)30(32)33)17-25(22)21-6-5-7-23(27)12-21/h5-12,18-19,22,25H,13-17H2,1-4H3/t22-,25-/m0/s1
InChIKeyHXSNRJVTBZZWJU-DHLKQENFSA-N
XLogP5.09
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 129422775) is N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(C[C@@H]1CN(Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is HXSNRJVTBZZWJU-DHLKQENFSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-18(2)13-29(26(31)19(3)4)16-22-15-28(14-20-8-10-24(11-9-20)30(32)33)17-25(22)21-6-5-7-23(27)12-21/h5-12,18-19,22,25H,13-17H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 455.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-4-(3-fluorophenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 129422775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).