5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C33H33FN2O3 — CID 142950065

IUPAC5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C/C=C\C(=C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC=CC(=O)O2)c1C(C)C
InChIInChI=1S/C33H33FN2O3/c1-5-6-11-23(4)35-33(38)30-29(24-12-8-7-9-13-24)32(25-16-18-26(34)19-17-25)36(31(30)22(2)3)21-20-27-14-10-15-28(37)39-27/h5-13,15-19,22,27H,1,4,14,20-21H2,2-3H3,(H,35,38)/b11-6-/t27-/m0/s1
InChIKeyPQLYRBDIBXGKIU-ZXXKYFMGSA-N
MW524.64 g/mol
LogP7.33
Rot. Bonds10

About 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 142950065) has the molecular formula C33H33FN2O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID142950065
Molecular FormulaC33H33FN2O3
Molecular Weight524.64 g/mol
Exact Mass524.25
IUPAC Name5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESC=C/C=C\C(=C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC=CC(=O)O2)c1C(C)C
InChIInChI=1S/C33H33FN2O3/c1-5-6-11-23(4)35-33(38)30-29(24-12-8-7-9-13-24)32(25-16-18-26(34)19-17-25)36(31(30)22(2)3)21-20-27-14-10-15-28(37)39-27/h5-13,15-19,22,27H,1,4,14,20-21H2,2-3H3,(H,35,38)/b11-6-/t27-/m0/s1
InChIKeyPQLYRBDIBXGKIU-ZXXKYFMGSA-N
XLogP7.33
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 142950065) is 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is C=C/C=C\C(=C)NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H]2CC=CC(=O)O2)c1C(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is PQLYRBDIBXGKIU-ZXXKYFMGSA-N. The full InChI is InChI=1S/C33H33FN2O3/c1-5-6-11-23(4)35-33(38)30-29(24-12-8-7-9-13-24)32(25-16-18-26(34)19-17-25)36(31(30)22(2)3)21-20-27-14-10-15-28(37)39-27/h5-13,15-19,22,27H,1,4,14,20-21H2,2-3H3,(H,35,38)/b11-6-/t27-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 142950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).