1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide

C28H42FN3O2 — CID 24876590

IUPAC1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2CCC3(CCN(CCC(C)(C)C)CC3)c3cc(F)ccc32)CC1
InChIInChI=1S/C28H42FN3O2/c1-20(33)32-14-8-21(9-15-32)26(34)30-25-7-10-28(24-19-22(29)5-6-23(24)25)12-17-31(18-13-28)16-11-27(2,3)4/h5-6,19,21,25H,7-18H2,1-4H3,(H,30,34)/t25-/m0/s1
InChIKeyLPYPLZOXPKJNDA-VWLOTQADSA-N
MW471.66 g/mol
LogP4.81
Rot. Bonds4

About 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide

1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide (PubChem CID 24876590) has the molecular formula C28H42FN3O2 and a molecular weight of 471.66 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
PubChem CID24876590
Molecular FormulaC28H42FN3O2
Molecular Weight471.66 g/mol
Exact Mass471.33
IUPAC Name1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2CCC3(CCN(CCC(C)(C)C)CC3)c3cc(F)ccc32)CC1
InChIInChI=1S/C28H42FN3O2/c1-20(33)32-14-8-21(9-15-32)26(34)30-25-7-10-28(24-19-22(29)5-6-23(24)25)12-17-31(18-13-28)16-11-27(2,3)4/h5-6,19,21,25H,7-18H2,1-4H3,(H,30,34)/t25-/m0/s1
InChIKeyLPYPLZOXPKJNDA-VWLOTQADSA-N
XLogP4.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide (CID 24876590) is 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@H]2CCC3(CCN(CCC(C)(C)C)CC3)c3cc(F)ccc32)CC1.
What is the InChIKey of 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
The InChIKey is LPYPLZOXPKJNDA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H42FN3O2/c1-20(33)32-14-8-21(9-15-32)26(34)30-25-7-10-28(24-19-22(29)5-6-23(24)25)12-17-31(18-13-28)16-11-27(2,3)4/h5-6,19,21,25H,7-18H2,1-4H3,(H,30,34)/t25-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide?
1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide has a molecular weight of 471.66 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24876590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).