N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide

C23H24F3N3O3 — CID 10114596

IUPACN-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1c2ccccc2CC1N1CCCC1
InChIInChI=1S/C23H24F3N3O3/c1-27(21(30)13-16-8-9-17(23(24,25)26)14-19(16)29(31)32)22-18-7-3-2-6-15(18)12-20(22)28-10-4-5-11-28/h2-3,6-9,14,20,22H,4-5,10-13H2,1H3
InChIKeyIYPWMXKJHKWVRC-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.38
Rot. Bonds5

About N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide

N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide (PubChem CID 10114596) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide
PubChem CID10114596
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC NameN-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide
SMILESCN(C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1c2ccccc2CC1N1CCCC1
InChIInChI=1S/C23H24F3N3O3/c1-27(21(30)13-16-8-9-17(23(24,25)26)14-19(16)29(31)32)22-18-7-3-2-6-15(18)12-20(22)28-10-4-5-11-28/h2-3,6-9,14,20,22H,4-5,10-13H2,1H3
InChIKeyIYPWMXKJHKWVRC-UHFFFAOYSA-N
XLogP4.38
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.38
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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Related Compounds

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ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide?
The IUPAC name of N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide (CID 10114596) is N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide.
What is the SMILES notation for N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide?
The canonical SMILES for N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide is CN(C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1c2ccccc2CC1N1CCCC1.
What is the InChIKey of N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide?
The InChIKey is IYPWMXKJHKWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-27(21(30)13-16-8-9-17(23(24,25)26)14-19(16)29(31)32)22-18-7-3-2-6-15(18)12-20(22)28-10-4-5-11-28/h2-3,6-9,14,20,22H,4-5,10-13H2,1H3.
What are the key properties of N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide?
N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide has a molecular weight of 447.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)acetamide is sourced from PubChem (CID 10114596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).