N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide

C29H27FN2O3 — CID 42274452

IUPACN-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
SMILESO=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)[C@H]1O)c1ccccc1
InChIInChI=1S/C29H27FN2O3/c30-22-13-10-20(11-14-22)12-15-25(33)32-18-16-29(17-19-32)24-9-5-4-8-23(24)26(27(29)34)31-28(35)21-6-2-1-3-7-21/h1-15,26-27,34H,16-19H2,(H,31,35)/b15-12+/t26-,27+/m1/s1
InChIKeyNOKSIGWCRSGWAB-KIWHWNASSA-N
MW470.54 g/mol
LogP4.24
Rot. Bonds4

About N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide

N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide (PubChem CID 42274452) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
PubChem CID42274452
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC NameN-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
SMILESO=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)[C@H]1O)c1ccccc1
InChIInChI=1S/C29H27FN2O3/c30-22-13-10-20(11-14-22)12-15-25(33)32-18-16-29(17-19-32)24-9-5-4-8-23(24)26(27(29)34)31-28(35)21-6-2-1-3-7-21/h1-15,26-27,34H,16-19H2,(H,31,35)/b15-12+/t26-,27+/m1/s1
InChIKeyNOKSIGWCRSGWAB-KIWHWNASSA-N
XLogP4.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The IUPAC name of N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide (CID 42274452) is N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The canonical SMILES for N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide is O=C(N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
The InChIKey is NOKSIGWCRSGWAB-KIWHWNASSA-N. The full InChI is InChI=1S/C29H27FN2O3/c30-22-13-10-20(11-14-22)12-15-25(33)32-18-16-29(17-19-32)24-9-5-4-8-23(24)26(27(29)34)31-28(35)21-6-2-1-3-7-21/h1-15,26-27,34H,16-19H2,(H,31,35)/b15-12+/t26-,27+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide?
N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide has a molecular weight of 470.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide is sourced from PubChem (CID 42274452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).