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

C26H22ClF2N3O3 — CID 126622563

IUPAC(2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)c1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C26H22ClF2N3O3/c27-20-9-2-1-7-18(20)19-8-4-10-21(24(19)29)31-26(35)22-13-17(28)14-32(22)23(33)12-15-5-3-6-16(11-15)25(30)34/h1-11,17,22H,12-14H2,(H2,30,34)(H,31,35)/t17-,22+/m1/s1
InChIKeyXHIIGZDQIWCFHH-VGSWGCGISA-N
MW497.93 g/mol
LogP4.37
Rot. Bonds6

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

(2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622563) has the molecular formula C26H22ClF2N3O3 and a molecular weight of 497.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622563
Molecular FormulaC26H22ClF2N3O3
Molecular Weight497.93 g/mol
Exact Mass497.13
IUPAC Name(2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)c1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1
InChIInChI=1S/C26H22ClF2N3O3/c27-20-9-2-1-7-18(20)19-8-4-10-21(24(19)29)31-26(35)22-13-17(28)14-32(22)23(33)12-15-5-3-6-16(11-15)25(30)34/h1-11,17,22H,12-14H2,(H2,30,34)(H,31,35)/t17-,22+/m1/s1
InChIKeyXHIIGZDQIWCFHH-VGSWGCGISA-N
XLogP4.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.37
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-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126622563) is (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)c1cccc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c1.
What is the InChIKey of (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XHIIGZDQIWCFHH-VGSWGCGISA-N. The full InChI is InChI=1S/C26H22ClF2N3O3/c27-20-9-2-1-7-18(20)19-8-4-10-21(24(19)29)31-26(35)22-13-17(28)14-32(22)23(33)12-15-5-3-6-16(11-15)25(30)34/h1-11,17,22H,12-14H2,(H2,30,34)(H,31,35)/t17-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 4.37, 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-carbamoylphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).