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

C28H34FN3O3 — CID 165139017

IUPAC(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-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)CN2CCCCC2=O)c2ccccc2)cc1
InChIInChI=1S/C28H34FN3O3/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)30-28(35)24-16-23(29)17-32(24)26(34)18-31-15-7-6-10-25(31)33/h3-5,8-9,11-14,19,23-24,27H,6-7,10,15-18H2,1-2H3,(H,30,35)/t23-,24+,27+/m1/s1
InChIKeyFBBUQMYZXRTKIB-DXBVXKBHSA-N
MW479.60 g/mol
LogP3.97
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139017) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139017
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-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)CN2CCCCC2=O)c2ccccc2)cc1
InChIInChI=1S/C28H34FN3O3/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)30-28(35)24-16-23(29)17-32(24)26(34)18-31-15-7-6-10-25(31)33/h3-5,8-9,11-14,19,23-24,27H,6-7,10,15-18H2,1-2H3,(H,30,35)/t23-,24+,27+/m1/s1
InChIKeyFBBUQMYZXRTKIB-DXBVXKBHSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.97
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-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139017) is (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-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-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-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)CN2CCCCC2=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FBBUQMYZXRTKIB-DXBVXKBHSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-19(2)20-11-13-22(14-12-20)27(21-8-4-3-5-9-21)30-28(35)24-16-23(29)17-32(24)26(34)18-31-15-7-6-10-25(31)33/h3-5,8-9,11-14,19,23-24,27H,6-7,10,15-18H2,1-2H3,(H,30,35)/t23-,24+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 3.97, 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-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).