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

C31H40FN3O3 — CID 165139097

IUPAC(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40FN3O3/c1-20(2)23-10-12-26(13-11-23)29(25-8-6-5-7-9-25)33-30(37)28-18-27(32)19-35(28)31(38)21(3)24-14-16-34(17-15-24)22(4)36/h5-13,20-21,24,27-29H,14-19H2,1-4H3,(H,33,37)/t21?,27-,28+,29+/m1/s1
InChIKeyRINYYBUUGFTJCM-KMHIBMORSA-N
MW521.68 g/mol
LogP4.85
Rot. Bonds7

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

(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139097) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139097
Molecular FormulaC31H40FN3O3
Molecular Weight521.68 g/mol
Exact Mass521.31
IUPAC Name(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40FN3O3/c1-20(2)23-10-12-26(13-11-23)29(25-8-6-5-7-9-25)33-30(37)28-18-27(32)19-35(28)31(38)21(3)24-14-16-34(17-15-24)22(4)36/h5-13,20-21,24,27-29H,14-19H2,1-4H3,(H,33,37)/t21?,27-,28+,29+/m1/s1
InChIKeyRINYYBUUGFTJCM-KMHIBMORSA-N
XLogP4.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.85
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-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139097) is (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC(C(C)C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RINYYBUUGFTJCM-KMHIBMORSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-20(2)23-10-12-26(13-11-23)29(25-8-6-5-7-9-25)33-30(37)28-18-27(32)19-35(28)31(38)21(3)24-14-16-34(17-15-24)22(4)36/h5-13,20-21,24,27-29H,14-19H2,1-4H3,(H,33,37)/t21?,27-,28+,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 4.85, 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-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).