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

C25H39FN2O — CID 24875454

IUPACN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H39FN2O/c1-18(2)28(19(3)29)23-9-10-25(22-17-20(26)7-8-21(22)23)12-15-27(16-13-25)14-11-24(4,5)6/h7-8,17-18,23H,9-16H2,1-6H3/t23-/m0/s1
InChIKeyOCBIQEQSMVGICV-QHCPKHFHSA-N
MW402.60 g/mol
LogP5.69
Rot. Bonds4

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

N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide (PubChem CID 24875454) has the molecular formula C25H39FN2O and a molecular weight of 402.60 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
PubChem CID24875454
Molecular FormulaC25H39FN2O
Molecular Weight402.60 g/mol
Exact Mass402.30
IUPAC NameN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H39FN2O/c1-18(2)28(19(3)29)23-9-10-25(22-17-20(26)7-8-21(22)23)12-15-27(16-13-25)14-11-24(4,5)6/h7-8,17-18,23H,9-16H2,1-6H3/t23-/m0/s1
InChIKeyOCBIQEQSMVGICV-QHCPKHFHSA-N
XLogP5.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide (CID 24875454) is N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide is CC(=O)N(C(C)C)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21.
What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
The InChIKey is OCBIQEQSMVGICV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H39FN2O/c1-18(2)28(19(3)29)23-9-10-25(22-17-20(26)7-8-21(22)23)12-15-27(16-13-25)14-11-24(4,5)6/h7-8,17-18,23H,9-16H2,1-6H3/t23-/m0/s1.
What are the key properties of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide?
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide has a molecular weight of 402.60 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 24875454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).