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

C27H40FN3O2 — CID 24876101

IUPAC(2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21)N1CCCC1=O
InChIInChI=1S/C27H40FN3O2/c1-19(31-14-5-6-24(31)32)25(33)29-23-9-10-27(22-18-20(28)7-8-21(22)23)12-16-30(17-13-27)15-11-26(2,3)4/h7-8,18-19,23H,5-6,9-17H2,1-4H3,(H,29,33)/t19-,23+/m0/s1
InChIKeyNMLOJDRNMRIVIW-WMZHIEFXSA-N
MW457.63 g/mol
LogP4.56
Rot. Bonds5

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

(2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide (PubChem CID 24876101) has the molecular formula C27H40FN3O2 and a molecular weight of 457.63 g/mol. Its IUPAC name is (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide
PubChem CID24876101
Molecular FormulaC27H40FN3O2
Molecular Weight457.63 g/mol
Exact Mass457.31
IUPAC Name(2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21)N1CCCC1=O
InChIInChI=1S/C27H40FN3O2/c1-19(31-14-5-6-24(31)32)25(33)29-23-9-10-27(22-18-20(28)7-8-21(22)23)12-16-30(17-13-27)15-11-26(2,3)4/h7-8,18-19,23H,5-6,9-17H2,1-4H3,(H,29,33)/t19-,23+/m0/s1
InChIKeyNMLOJDRNMRIVIW-WMZHIEFXSA-N
XLogP4.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide (CID 24876101) is (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide is C[C@@H](C(=O)N[C@@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2cc(F)ccc21)N1CCCC1=O.
What is the InChIKey of (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide?
The InChIKey is NMLOJDRNMRIVIW-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H40FN3O2/c1-19(31-14-5-6-24(31)32)25(33)29-23-9-10-27(22-18-20(28)7-8-21(22)23)12-16-30(17-13-27)15-11-26(2,3)4/h7-8,18-19,23H,5-6,9-17H2,1-4H3,(H,29,33)/t19-,23+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide?
(2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide has a molecular weight of 457.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-2-(2-oxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 24876101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).