N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide

C25H37F3N2O — CID 58033784

IUPACN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCN(C(=O)CC(F)(F)F)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C25H37F3N2O/c1-5-30(22(31)18-25(26,27)28)21-10-11-24(20-9-7-6-8-19(20)21)13-16-29(17-14-24)15-12-23(2,3)4/h6-9,21H,5,10-18H2,1-4H3/t21-/m0/s1
InChIKeyOZFNTAMXYVEDLX-NRFANRHFSA-N
MW438.58 g/mol
LogP6.09
Rot. Bonds5

About N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide (PubChem CID 58033784) has the molecular formula C25H37F3N2O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide
PubChem CID58033784
Molecular FormulaC25H37F3N2O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC NameN-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCN(C(=O)CC(F)(F)F)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C25H37F3N2O/c1-5-30(22(31)18-25(26,27)28)21-10-11-24(20-9-7-6-8-19(20)21)13-16-29(17-14-24)15-12-23(2,3)4/h6-9,21H,5,10-18H2,1-4H3/t21-/m0/s1
InChIKeyOZFNTAMXYVEDLX-NRFANRHFSA-N
XLogP6.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.09
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)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide (CID 58033784) is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide is CCN(C(=O)CC(F)(F)F)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide?
The InChIKey is OZFNTAMXYVEDLX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37F3N2O/c1-5-30(22(31)18-25(26,27)28)21-10-11-24(20-9-7-6-8-19(20)21)13-16-29(17-14-24)15-12-23(2,3)4/h6-9,21H,5,10-18H2,1-4H3/t21-/m0/s1.
What are the key properties of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide?
N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide has a molecular weight of 438.58 g/mol, XLogP of 6.09, 5 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)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3,3,3-trifluoropropanamide is sourced from PubChem (CID 58033784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).