N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide

C27H33F2N3O4 — CID 143002684

IUPACN-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCC1C(=O)NCC1C(=O)N[C@@H](CC1C=C(F)C=C(F)C1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1
InChIInChI=1S/C27H33F2N3O4/c1-2-6-21-22(15-31-26(21)34)27(35)32-24(11-16-9-17(28)12-18(29)10-16)25(33)23-13-20(14-30-23)36-19-7-4-3-5-8-19/h2-5,7-9,12,16,20-25,30,33H,1,6,10-11,13-15H2,(H,31,34)(H,32,35)/t16?,20-,21?,22?,23-,24+,25-/m1/s1
InChIKeyZJPIMXOHYUVYGO-RTRYYIAGSA-N
MW501.57 g/mol
LogP2.70
Rot. Bonds10

About N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide

N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 143002684) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID143002684
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC NameN-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCC1C(=O)NCC1C(=O)N[C@@H](CC1C=C(F)C=C(F)C1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1
InChIInChI=1S/C27H33F2N3O4/c1-2-6-21-22(15-31-26(21)34)27(35)32-24(11-16-9-17(28)12-18(29)10-16)25(33)23-13-20(14-30-23)36-19-7-4-3-5-8-19/h2-5,7-9,12,16,20-25,30,33H,1,6,10-11,13-15H2,(H,31,34)(H,32,35)/t16?,20-,21?,22?,23-,24+,25-/m1/s1
InChIKeyZJPIMXOHYUVYGO-RTRYYIAGSA-N
XLogP2.70
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide (CID 143002684) is N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide is C=CCC1C(=O)NCC1C(=O)N[C@@H](CC1C=C(F)C=C(F)C1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1.
What is the InChIKey of N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is ZJPIMXOHYUVYGO-RTRYYIAGSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-2-6-21-22(15-31-26(21)34)27(35)32-24(11-16-9-17(28)12-18(29)10-16)25(33)23-13-20(14-30-23)36-19-7-4-3-5-8-19/h2-5,7-9,12,16,20-25,30,33H,1,6,10-11,13-15H2,(H,31,34)(H,32,35)/t16?,20-,21?,22?,23-,24+,25-/m1/s1.
What are the key properties of N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?
N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 143002684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).