(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C26H31FN2O3 — CID 165140433

IUPAC(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2COC2)c2ccccc2)cc1
InChIInChI=1S/C26H31FN2O3/c1-17(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)28-26(31)23-13-22(27)14-29(23)24(30)12-18-15-32-16-18/h3-11,17-18,22-23,25H,12-16H2,1-2H3,(H,28,31)/t22-,23+,25+/m1/s1
InChIKeyZMZKWJWADZNIFG-CUYJMHBOSA-N
MW438.54 g/mol
LogP3.99
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140433) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140433
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2COC2)c2ccccc2)cc1
InChIInChI=1S/C26H31FN2O3/c1-17(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)28-26(31)23-13-22(27)14-29(23)24(30)12-18-15-32-16-18/h3-11,17-18,22-23,25H,12-16H2,1-2H3,(H,28,31)/t22-,23+,25+/m1/s1
InChIKeyZMZKWJWADZNIFG-CUYJMHBOSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140433) is (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2COC2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZMZKWJWADZNIFG-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-17(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)28-26(31)23-13-22(27)14-29(23)24(30)12-18-15-32-16-18/h3-11,17-18,22-23,25H,12-16H2,1-2H3,(H,28,31)/t22-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(oxetan-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).