N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide

C20H20IN3O — CID 170404118

IUPACN-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H](C)N(c3ccc(C#N)c(I)c3)C2)cc1
InChIInChI=1S/C20H20IN3O/c1-13-3-5-15(6-4-13)20(25)23-17-9-14(2)24(12-17)18-8-7-16(11-22)19(21)10-18/h3-8,10,14,17H,9,12H2,1-2H3,(H,23,25)/t14-,17+/m0/s1
InChIKeyCSJFEKNPWCLCNK-WMLDXEAASA-N
MW445.30 g/mol
LogP3.87
Rot. Bonds3

About N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide

N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide (PubChem CID 170404118) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide
PubChem CID170404118
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC NameN-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2C[C@H](C)N(c3ccc(C#N)c(I)c3)C2)cc1
InChIInChI=1S/C20H20IN3O/c1-13-3-5-15(6-4-13)20(25)23-17-9-14(2)24(12-17)18-8-7-16(11-22)19(21)10-18/h3-8,10,14,17H,9,12H2,1-2H3,(H,23,25)/t14-,17+/m0/s1
InChIKeyCSJFEKNPWCLCNK-WMLDXEAASA-N
XLogP3.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide (CID 170404118) is N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H]2C[C@H](C)N(c3ccc(C#N)c(I)c3)C2)cc1.
What is the InChIKey of N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide?
The InChIKey is CSJFEKNPWCLCNK-WMLDXEAASA-N. The full InChI is InChI=1S/C20H20IN3O/c1-13-3-5-15(6-4-13)20(25)23-17-9-14(2)24(12-17)18-8-7-16(11-22)19(21)10-18/h3-8,10,14,17H,9,12H2,1-2H3,(H,23,25)/t14-,17+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide?
N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide has a molecular weight of 445.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 170404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).