N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

C27H47F2N3O2 — CID 178018651

IUPACN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESCC1CCCN1C(=O)C(NC(=O)CC1CCC2(CC1)CCN(CC(CF)CF)CC2)C(C)(C)C
InChIInChI=1S/C27H47F2N3O2/c1-20-6-5-13-32(20)25(34)24(26(2,3)4)30-23(33)16-21-7-9-27(10-8-21)11-14-31(15-12-27)19-22(17-28)18-29/h20-22,24H,5-19H2,1-4H3,(H,30,33)
InChIKeySMQSYQZSCQUZOA-UHFFFAOYSA-N
MW483.69 g/mol
LogP4.75
Rot. Bonds8

About N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide

N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (PubChem CID 178018651) has the molecular formula C27H47F2N3O2 and a molecular weight of 483.69 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
PubChem CID178018651
Molecular FormulaC27H47F2N3O2
Molecular Weight483.69 g/mol
Exact Mass483.36
IUPAC NameN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
SMILESCC1CCCN1C(=O)C(NC(=O)CC1CCC2(CC1)CCN(CC(CF)CF)CC2)C(C)(C)C
InChIInChI=1S/C27H47F2N3O2/c1-20-6-5-13-32(20)25(34)24(26(2,3)4)30-23(33)16-21-7-9-27(10-8-21)11-14-31(15-12-27)19-22(17-28)18-29/h20-22,24H,5-19H2,1-4H3,(H,30,33)
InChIKeySMQSYQZSCQUZOA-UHFFFAOYSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 176699952
2-[4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 145261858
1-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]urea
CID 143361317
(2R)-2-[(2-cyclobutylacetyl)amino]-3,3-dimethylbutanoic acid
CID 103162147
2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoic acid
CID 43467501
(2R)-2-[(2-cycloheptylacetyl)amino]-3,3-dimethylbutanoic acid
CID 104928854
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 61188083
N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
CID 146398361

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide (CID 178018651) is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The canonical SMILES for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is CC1CCCN1C(=O)C(NC(=O)CC1CCC2(CC1)CCN(CC(CF)CF)CC2)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
The InChIKey is SMQSYQZSCQUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F2N3O2/c1-20-6-5-13-32(20)25(34)24(26(2,3)4)30-23(33)16-21-7-9-27(10-8-21)11-14-31(15-12-27)19-22(17-28)18-29/h20-22,24H,5-19H2,1-4H3,(H,30,33).
What are the key properties of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide?
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide has a molecular weight of 483.69 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide is sourced from PubChem (CID 178018651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).