N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide

C23H27FN2O4 — CID 10409538

IUPACN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H27FN2O4/c1-16(27)25-20-4-2-3-5-22(20)29-15-19(28)14-26-10-8-23(9-11-26)13-17-12-18(24)6-7-21(17)30-23/h2-7,12,19,28H,8-11,13-15H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyVHDMPVBNWOJNGA-IBGZPJMESA-N
MW414.48 g/mol
LogP2.99
Rot. Bonds6

About N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide

N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 10409538) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
PubChem CID10409538
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC NameN-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
InChIInChI=1S/C23H27FN2O4/c1-16(27)25-20-4-2-3-5-22(20)29-15-19(28)14-26-10-8-23(9-11-26)13-17-12-18(24)6-7-21(17)30-23/h2-7,12,19,28H,8-11,13-15H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyVHDMPVBNWOJNGA-IBGZPJMESA-N
XLogP2.99
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide (CID 10409538) is N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.
What is the InChIKey of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is VHDMPVBNWOJNGA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-16(27)25-20-4-2-3-5-22(20)29-15-19(28)14-26-10-8-23(9-11-26)13-17-12-18(24)6-7-21(17)30-23/h2-7,12,19,28H,8-11,13-15H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide?
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 10409538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).