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

C29H32F2N2O — CID 98705700

IUPAC4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2ccccc2F)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C29H32F2N2O/c1-20(2)33(29(34)22-12-14-25(30)15-13-22)18-24-17-32(16-23-9-5-7-11-28(23)31)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m0/s1
InChIKeyMJQANANUZJIAJD-IGKIAQTJSA-N
MW462.58 g/mol
LogP6.04
Rot. Bonds7

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

4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 98705700) has the molecular formula C29H32F2N2O and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID98705700
Molecular FormulaC29H32F2N2O
Molecular Weight462.58 g/mol
Exact Mass462.25
IUPAC Name4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2ccccc2F)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C29H32F2N2O/c1-20(2)33(29(34)22-12-14-25(30)15-13-22)18-24-17-32(16-23-9-5-7-11-28(23)31)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m0/s1
InChIKeyMJQANANUZJIAJD-IGKIAQTJSA-N
XLogP6.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 98705700) is 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@H]1CN(Cc2ccccc2F)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is MJQANANUZJIAJD-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H32F2N2O/c1-20(2)33(29(34)22-12-14-25(30)15-13-22)18-24-17-32(16-23-9-5-7-11-28(23)31)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m0/s1.
What are the key properties of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 462.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 98705700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).