(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

C28H32F3N3O2 — CID 59305206

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(O)CN2CCC3(CC2)CNc2c(F)cccc23)CC1
InChIInChI=1S/C28H32F3N3O2/c29-21-14-19(15-22(30)16-21)4-5-26(36)34-10-6-20(7-11-34)25(35)17-33-12-8-28(9-13-33)18-32-27-23(28)2-1-3-24(27)31/h1-5,14-16,20,25,32,35H,6-13,17-18H2/b5-4+
InChIKeyAJULZAHSMNLFDT-SNAWJCMRSA-N
MW499.58 g/mol
LogP4.18
Rot. Bonds5

About (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305206) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID59305206
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(O)CN2CCC3(CC2)CNc2c(F)cccc23)CC1
InChIInChI=1S/C28H32F3N3O2/c29-21-14-19(15-22(30)16-21)4-5-26(36)34-10-6-20(7-11-34)25(35)17-33-12-8-28(9-13-33)18-32-27-23(28)2-1-3-24(27)31/h1-5,14-16,20,25,32,35H,6-13,17-18H2/b5-4+
InChIKeyAJULZAHSMNLFDT-SNAWJCMRSA-N
XLogP4.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (CID 59305206) is (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(O)CN2CCC3(CC2)CNc2c(F)cccc23)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AJULZAHSMNLFDT-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c29-21-14-19(15-22(30)16-21)4-5-26(36)34-10-6-20(7-11-34)25(35)17-33-12-8-28(9-13-33)18-32-27-23(28)2-1-3-24(27)31/h1-5,14-16,20,25,32,35H,6-13,17-18H2/b5-4+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 499.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[2-(7-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59305206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).