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

C28H34FN3O4 — CID 167188140

IUPAC(2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCOCC1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)30-27(34)24-15-23(29)16-32(24)28(35)25-17-36-14-13-31(25)19(3)33/h4-12,18,23-26H,13-17H2,1-3H3,(H,30,34)/t23-,24+,25?,26+/m1/s1
InChIKeyZXUYIIVFELJWQT-NNQWSVJYSA-N
MW495.60 g/mol
LogP3.20
Rot. Bonds6

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

(2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188140) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188140
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name(2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCOCC1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)30-27(34)24-15-23(29)16-32(24)28(35)25-17-36-14-13-31(25)19(3)33/h4-12,18,23-26H,13-17H2,1-3H3,(H,30,34)/t23-,24+,25?,26+/m1/s1
InChIKeyZXUYIIVFELJWQT-NNQWSVJYSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188140) is (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCOCC1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZXUYIIVFELJWQT-NNQWSVJYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-18(2)20-9-11-22(12-10-20)26(21-7-5-4-6-8-21)30-27(34)24-15-23(29)16-32(24)28(35)25-17-36-14-13-31(25)19(3)33/h4-12,18,23-26H,13-17H2,1-3H3,(H,30,34)/t23-,24+,25?,26+/m1/s1.
What are the key properties of (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-acetylmorpholine-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).