(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C24H24FN3O — CID 134809136

IUPAC(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1
InChIInChI=1S/C24H24FN3O/c25-22-8-6-20(7-9-22)23-14-21(17-28(23)16-19-4-2-1-3-5-19)24(29)27-15-18-10-12-26-13-11-18/h1-13,21,23H,14-17H2,(H,27,29)/t21-,23+/m1/s1
InChIKeyZNNUFNWKFDYIDY-GGAORHGYSA-N
MW389.47 g/mol
LogP4.10
Rot. Bonds6

About (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 134809136) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID134809136
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1
InChIInChI=1S/C24H24FN3O/c25-22-8-6-20(7-9-22)23-14-21(17-28(23)16-19-4-2-1-3-5-19)24(29)27-15-18-10-12-26-13-11-18/h1-13,21,23H,14-17H2,(H,27,29)/t21-,23+/m1/s1
InChIKeyZNNUFNWKFDYIDY-GGAORHGYSA-N
XLogP4.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 134809136) is (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is O=C(NCc1ccncc1)[C@@H]1C[C@@H](c2ccc(F)cc2)N(Cc2ccccc2)C1.
What is the InChIKey of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZNNUFNWKFDYIDY-GGAORHGYSA-N. The full InChI is InChI=1S/C24H24FN3O/c25-22-8-6-20(7-9-22)23-14-21(17-28(23)16-19-4-2-1-3-5-19)24(29)27-15-18-10-12-26-13-11-18/h1-13,21,23H,14-17H2,(H,27,29)/t21-,23+/m1/s1.
What are the key properties of (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134809136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).