4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H32FN3O3 — CID 92992315

IUPAC4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C29H32FN3O3/c1-20(2)32(29(34)22-12-14-25(30)15-13-22)18-24-17-31(16-23-9-5-7-11-28(23)33(35)36)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyZAJFJTRMBWJPSW-SHQCIBLASA-N
MW489.59 g/mol
LogP5.81
Rot. Bonds8

About 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 92992315) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID92992315
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C29H32FN3O3/c1-20(2)32(29(34)22-12-14-25(30)15-13-22)18-24-17-31(16-23-9-5-7-11-28(23)33(35)36)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m1/s1
InChIKeyZAJFJTRMBWJPSW-SHQCIBLASA-N
XLogP5.81
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.81
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

4-fluoro-N-[[4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062879
4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98705700
4-fluoro-N-[[1-(2-hydroxypropyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46063146
N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634977
N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992346
4-fluoro-N-[[(3R,4S)-1-[(2-hydroxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992657
4-fluoro-N-[[(3S,4S)-4-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992519
4-fluoro-N-[[1-[(1-methylpyrrol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062983
4-fluoro-N-[[(3R,4S)-4-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992567
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42863585
N-cyclohexyl-2-methyl-N-[[(3S,4R)-1-[(2-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 129423187
N-cyclohexyl-4-fluoro-N-[[(3S,4R)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 100900420

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 92992315) is 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is ZAJFJTRMBWJPSW-SHQCIBLASA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-20(2)32(29(34)22-12-14-25(30)15-13-22)18-24-17-31(16-23-9-5-7-11-28(23)33(35)36)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 489.59 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92992315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).