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

C26H21Cl2F2N3O3 — CID 126622675

IUPAC(2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl
InChIInChI=1S/C26H21Cl2F2N3O3/c27-19-6-2-1-4-16(19)17-5-3-7-21(24(17)30)32-26(36)22-12-15(29)13-33(22)23(34)11-14-8-9-20(28)18(10-14)25(31)35/h1-10,15,22H,11-13H2,(H2,31,35)(H,32,36)/t15-,22+/m1/s1
InChIKeyBSQIUIPARCHFGW-QRQCRPRQSA-N
MW532.37 g/mol
LogP5.02
Rot. Bonds6

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

(2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622675) has the molecular formula C26H21Cl2F2N3O3 and a molecular weight of 532.37 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622675
Molecular FormulaC26H21Cl2F2N3O3
Molecular Weight532.37 g/mol
Exact Mass531.09
IUPAC Name(2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl
InChIInChI=1S/C26H21Cl2F2N3O3/c27-19-6-2-1-4-16(19)17-5-3-7-21(24(17)30)32-26(36)22-12-15(29)13-33(22)23(34)11-14-8-9-20(28)18(10-14)25(31)35/h1-10,15,22H,11-13H2,(H2,31,35)(H,32,36)/t15-,22+/m1/s1
InChIKeyBSQIUIPARCHFGW-QRQCRPRQSA-N
XLogP5.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.37
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622675) is (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)c1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)ccc1Cl.
What is the InChIKey of (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BSQIUIPARCHFGW-QRQCRPRQSA-N. The full InChI is InChI=1S/C26H21Cl2F2N3O3/c27-19-6-2-1-4-16(19)17-5-3-7-21(24(17)30)32-26(36)22-12-15(29)13-33(22)23(34)11-14-8-9-20(28)18(10-14)25(31)35/h1-10,15,22H,11-13H2,(H2,31,35)(H,32,36)/t15-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 532.37 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-carbamoyl-4-chlorophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).