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

C26H39FN2O2 — CID 58033943

IUPACN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide
SMILESCC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCOCC3)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H39FN2O2/c1-25(2,3)10-13-29-14-11-26(12-15-29)9-6-23(21-5-4-20(27)18-22(21)26)28-24(30)19-7-16-31-17-8-19/h4-5,18-19,23H,6-17H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyNPJMYSISNCCXAY-QHCPKHFHSA-N
MW430.61 g/mol
LogP4.97
Rot. Bonds4

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

N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide (PubChem CID 58033943) has the molecular formula C26H39FN2O2 and a molecular weight of 430.61 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide
PubChem CID58033943
Molecular FormulaC26H39FN2O2
Molecular Weight430.61 g/mol
Exact Mass430.30
IUPAC NameN-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide
SMILESCC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCOCC3)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H39FN2O2/c1-25(2,3)10-13-29-14-11-26(12-15-29)9-6-23(21-5-4-20(27)18-22(21)26)28-24(30)19-7-16-31-17-8-19/h4-5,18-19,23H,6-17H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyNPJMYSISNCCXAY-QHCPKHFHSA-N
XLogP4.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]oxane-4-carboxamide?
The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide (CID 58033943) is N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide is CC(C)(C)CCN1CCC2(CC[C@H](NC(=O)C3CCOCC3)c3ccc(F)cc32)CC1.
What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide?
The InChIKey is NPJMYSISNCCXAY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H39FN2O2/c1-25(2,3)10-13-29-14-11-26(12-15-29)9-6-23(21-5-4-20(27)18-22(21)26)28-24(30)19-7-16-31-17-8-19/h4-5,18-19,23H,6-17H2,1-3H3,(H,28,30)/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]oxane-4-carboxamide?
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide has a molecular weight of 430.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]oxane-4-carboxamide is sourced from PubChem (CID 58033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).