4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide

C28H33F2N3O4 — CID 178150797

IUPAC4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)N[C@H]3CCC[C@H]3O)cc2)c2ccc(C)c(F)c2)C[C@H]1F
InChIInChI=1S/C28H33F2N3O4/c1-3-27(35)33-14-13-32(17-26(33)30)16-25(20-8-7-18(2)22(29)15-20)37-21-11-9-19(10-12-21)28(36)31-23-5-4-6-24(23)34/h3,7-12,15,23-26,34H,1,4-6,13-14,16-17H2,2H3,(H,31,36)/t23-,24+,25+,26-/m0/s1
InChIKeyGJCODCFTZDLDHI-QUMGSSFMSA-N
MW513.59 g/mol
LogP3.52
Rot. Bonds8

About 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide (PubChem CID 178150797) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide.

Molecular Properties

Compound Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide
PubChem CID178150797
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)N[C@H]3CCC[C@H]3O)cc2)c2ccc(C)c(F)c2)C[C@H]1F
InChIInChI=1S/C28H33F2N3O4/c1-3-27(35)33-14-13-32(17-26(33)30)16-25(20-8-7-18(2)22(29)15-20)37-21-11-9-19(10-12-21)28(36)31-23-5-4-6-24(23)34/h3,7-12,15,23-26,34H,1,4-6,13-14,16-17H2,2H3,(H,31,36)/t23-,24+,25+,26-/m0/s1
InChIKeyGJCODCFTZDLDHI-QUMGSSFMSA-N
XLogP3.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide?
The IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide (CID 178150797) is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide.
What is the SMILES notation for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide?
The canonical SMILES for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide is C=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)N[C@H]3CCC[C@H]3O)cc2)c2ccc(C)c(F)c2)C[C@H]1F.
What is the InChIKey of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide?
The InChIKey is GJCODCFTZDLDHI-QUMGSSFMSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-3-27(35)33-14-13-32(17-26(33)30)16-25(20-8-7-18(2)22(29)15-20)37-21-11-9-19(10-12-21)28(36)31-23-5-4-6-24(23)34/h3,7-12,15,23-26,34H,1,4-6,13-14,16-17H2,2H3,(H,31,36)/t23-,24+,25+,26-/m0/s1.
What are the key properties of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide?
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide is sourced from PubChem (CID 178150797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).