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

C26H19Cl2F2N3O2 — CID 126622589

IUPAC(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl
InChIInChI=1S/C26H19Cl2F2N3O2/c27-20-9-8-15(10-16(20)13-31)11-24(34)33-14-17(29)12-23(33)26(35)32-22-7-3-5-19(25(22)30)18-4-1-2-6-21(18)28/h1-10,17,23H,11-12,14H2,(H,32,35)/t17-,23+/m1/s1
InChIKeySIUZSOOCMDNSLD-HXOBKFHXSA-N
MW514.36 g/mol
LogP5.79
Rot. Bonds5

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

(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622589) has the molecular formula C26H19Cl2F2N3O2 and a molecular weight of 514.36 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622589
Molecular FormulaC26H19Cl2F2N3O2
Molecular Weight514.36 g/mol
Exact Mass513.08
IUPAC Name(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESN#Cc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl
InChIInChI=1S/C26H19Cl2F2N3O2/c27-20-9-8-15(10-16(20)13-31)11-24(34)33-14-17(29)12-23(33)26(35)32-22-7-3-5-19(25(22)30)18-4-1-2-6-21(18)28/h1-10,17,23H,11-12,14H2,(H,32,35)/t17-,23+/m1/s1
InChIKeySIUZSOOCMDNSLD-HXOBKFHXSA-N
XLogP5.79
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622589) is (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is N#Cc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl.
What is the InChIKey of (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SIUZSOOCMDNSLD-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H19Cl2F2N3O2/c27-20-9-8-15(10-16(20)13-31)11-24(34)33-14-17(29)12-23(33)26(35)32-22-7-3-5-19(25(22)30)18-4-1-2-6-21(18)28/h1-10,17,23H,11-12,14H2,(H,32,35)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 514.36 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).