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

C26H28FN3O2S — CID 165139620

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cscn2)c2ccccc2)cc1
InChIInChI=1S/C26H28FN3O2S/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(32)23-12-21(27)14-30(23)24(31)13-22-15-33-16-28-22/h3-11,15-17,21,23,25H,12-14H2,1-2H3,(H,29,32)/t21-,23+,25+/m1/s1
InChIKeyGONZJUNDBTXIFF-VTZPFEBOSA-N
MW465.59 g/mol
LogP4.65
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139620) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139620
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cscn2)c2ccccc2)cc1
InChIInChI=1S/C26H28FN3O2S/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(32)23-12-21(27)14-30(23)24(31)13-22-15-33-16-28-22/h3-11,15-17,21,23,25H,12-14H2,1-2H3,(H,29,32)/t21-,23+,25+/m1/s1
InChIKeyGONZJUNDBTXIFF-VTZPFEBOSA-N
XLogP4.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139620) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cscn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GONZJUNDBTXIFF-VTZPFEBOSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-17(2)18-8-10-20(11-9-18)25(19-6-4-3-5-7-19)29-26(32)23-12-21(27)14-30(23)24(31)13-22-15-33-16-28-22/h3-11,15-17,21,23,25H,12-14H2,1-2H3,(H,29,32)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).