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

C30H38FN3O3 — CID 165138348

IUPAC(2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@@H](CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C30H38FN3O3/c1-20(2)23-11-13-25(14-12-23)29(24-9-5-4-6-10-24)32-30(37)27-17-26(31)19-34(27)28(36)16-22-8-7-15-33(18-22)21(3)35/h4-6,9-14,20,22,26-27,29H,7-8,15-19H2,1-3H3,(H,32,37)/t22-,26+,27-,29-/m0/s1
InChIKeyVEKIZDAOROQPMI-IPRRSYPOSA-N
MW507.65 g/mol
LogP4.60
Rot. Bonds7

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

(2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138348) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138348
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Name(2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@@H](CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C30H38FN3O3/c1-20(2)23-11-13-25(14-12-23)29(24-9-5-4-6-10-24)32-30(37)27-17-26(31)19-34(27)28(36)16-22-8-7-15-33(18-22)21(3)35/h4-6,9-14,20,22,26-27,29H,7-8,15-19H2,1-3H3,(H,32,37)/t22-,26+,27-,29-/m0/s1
InChIKeyVEKIZDAOROQPMI-IPRRSYPOSA-N
XLogP4.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138348) is (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@@H](CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)C1.
What is the InChIKey of (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VEKIZDAOROQPMI-IPRRSYPOSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-20(2)23-11-13-25(14-12-23)29(24-9-5-4-6-10-24)32-30(37)27-17-26(31)19-34(27)28(36)16-22-8-7-15-33(18-22)21(3)35/h4-6,9-14,20,22,26-27,29H,7-8,15-19H2,1-3H3,(H,32,37)/t22-,26+,27-,29-/m0/s1.
What are the key properties of (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).