(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C26H20ClF2N3O2 — CID 135221681

IUPAC(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C26H20ClF2N3O2/c27-21-9-2-1-7-19(21)20-8-4-10-22(25(20)29)31-26(34)23-13-18(28)15-32(23)24(33)12-16-5-3-6-17(11-16)14-30/h1-11,18,23H,12-13,15H2,(H,31,34)/t18-,23+/m1/s1
InChIKeyUPGOHDZDZJIOIQ-JPYJTQIMSA-N
MW479.91 g/mol
LogP5.14
Rot. Bonds5

About (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135221681) has the molecular formula C26H20ClF2N3O2 and a molecular weight of 479.91 g/mol. Its IUPAC name is (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID135221681
Molecular FormulaC26H20ClF2N3O2
Molecular Weight479.91 g/mol
Exact Mass479.12
IUPAC Name(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C26H20ClF2N3O2/c27-21-9-2-1-7-19(21)20-8-4-10-22(25(20)29)31-26(34)23-13-18(28)15-32(23)24(33)12-16-5-3-6-17(11-16)14-30/h1-11,18,23H,12-13,15H2,(H,31,34)/t18-,23+/m1/s1
InChIKeyUPGOHDZDZJIOIQ-JPYJTQIMSA-N
XLogP5.14
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 135221681) is (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide is N#Cc1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1.
What is the InChIKey of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UPGOHDZDZJIOIQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H20ClF2N3O2/c27-21-9-2-1-7-19(21)20-8-4-10-22(25(20)29)31-26(34)23-13-18(28)15-32(23)24(33)12-16-5-3-6-17(11-16)14-30/h1-11,18,23H,12-13,15H2,(H,31,34)/t18-,23+/m1/s1.
What are the key properties of (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-(3-cyanophenyl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135221681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).