3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide

C25H38FN3O2 — CID 58033763

IUPAC3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
SMILESCC(=O)NCCC(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H38FN3O2/c1-18(30)27-13-8-23(31)28-22-7-9-25(21-17-19(26)5-6-20(21)22)11-15-29(16-12-25)14-10-24(2,3)4/h5-6,17,22H,7-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyGXSCTLZTEJEIPS-JOCHJYFZSA-N
MW431.60 g/mol
LogP4.07
Rot. Bonds6

About 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide

3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide (PubChem CID 58033763) has the molecular formula C25H38FN3O2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
PubChem CID58033763
Molecular FormulaC25H38FN3O2
Molecular Weight431.60 g/mol
Exact Mass431.29
IUPAC Name3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
SMILESCC(=O)NCCC(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H38FN3O2/c1-18(30)27-13-8-23(31)28-22-7-9-25(21-17-19(26)5-6-20(21)22)11-15-29(16-12-25)14-10-24(2,3)4/h5-6,17,22H,7-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyGXSCTLZTEJEIPS-JOCHJYFZSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide?
The IUPAC name of 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide (CID 58033763) is 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide.
What is the SMILES notation for 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide?
The canonical SMILES for 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide is CC(=O)NCCC(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21.
What is the InChIKey of 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide?
The InChIKey is GXSCTLZTEJEIPS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H38FN3O2/c1-18(30)27-13-8-23(31)28-22-7-9-25(21-17-19(26)5-6-20(21)22)11-15-29(16-12-25)14-10-24(2,3)4/h5-6,17,22H,7-16H2,1-4H3,(H,27,30)(H,28,31)/t22-/m1/s1.
What are the key properties of 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide?
3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide has a molecular weight of 431.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide is sourced from PubChem (CID 58033763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).