N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C28H34FN3O — CID 92992548

IUPACN-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C28H34FN3O/c1-21(2)16-32(28(33)23-8-5-4-6-9-23)18-24-17-31(19-26-10-7-15-30(26)3)20-27(24)22-11-13-25(29)14-12-22/h4-15,21,24,27H,16-20H2,1-3H3/t24-,27+/m0/s1
InChIKeyIKQVHZNUXVEFTF-RPLLCQBOSA-N
MW447.60 g/mol
LogP5.18
Rot. Bonds8

About N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 92992548) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID92992548
Molecular FormulaC28H34FN3O
Molecular Weight447.60 g/mol
Exact Mass447.27
IUPAC NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C28H34FN3O/c1-21(2)16-32(28(33)23-8-5-4-6-9-23)18-24-17-31(19-26-10-7-15-30(26)3)20-27(24)22-11-13-25(29)14-12-22/h4-15,21,24,27H,16-20H2,1-3H3/t24-,27+/m0/s1
InChIKeyIKQVHZNUXVEFTF-RPLLCQBOSA-N
XLogP5.18
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 92992548) is N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1.
What is the InChIKey of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is IKQVHZNUXVEFTF-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-21(2)16-32(28(33)23-8-5-4-6-9-23)18-24-17-31(19-26-10-7-15-30(26)3)20-27(24)22-11-13-25(29)14-12-22/h4-15,21,24,27H,16-20H2,1-3H3/t24-,27+/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 447.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 92992548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).