2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide

C26H32ClFN2O4 — CID 58948297

IUPAC2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
SMILESCN(CCCO)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C26H32ClFN2O4/c1-29(9-2-12-31)25(33)20(13-19-14-22(32)5-6-24(19)27)16-30-10-7-26(8-11-30)23-15-21(28)4-3-18(23)17-34-26/h3-6,14-15,20,31-32H,2,7-13,16-17H2,1H3
InChIKeyJDDWCUXLMOSIIZ-UHFFFAOYSA-N
MW491.00 g/mol
LogP3.71
Rot. Bonds8

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide

2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide (PubChem CID 58948297) has the molecular formula C26H32ClFN2O4 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
PubChem CID58948297
Molecular FormulaC26H32ClFN2O4
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
SMILESCN(CCCO)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIInChI=1S/C26H32ClFN2O4/c1-29(9-2-12-31)25(33)20(13-19-14-22(32)5-6-24(19)27)16-30-10-7-26(8-11-30)23-15-21(28)4-3-18(23)17-34-26/h3-6,14-15,20,31-32H,2,7-13,16-17H2,1H3
InChIKeyJDDWCUXLMOSIIZ-UHFFFAOYSA-N
XLogP3.71
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide?
The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide (CID 58948297) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide.
What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide?
The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide is CN(CCCO)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccc(F)cc12.
What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide?
The InChIKey is JDDWCUXLMOSIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O4/c1-29(9-2-12-31)25(33)20(13-19-14-22(32)5-6-24(19)27)16-30-10-7-26(8-11-30)23-15-21(28)4-3-18(23)17-34-26/h3-6,14-15,20,31-32H,2,7-13,16-17H2,1H3.
What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide?
2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide has a molecular weight of 491.00 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N-(3-hydroxypropyl)-N-methylpropanamide is sourced from PubChem (CID 58948297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).