2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

C27H33FN4O3 — CID 118417333

IUPAC2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)21-16-19(3)10-11-22(21)28)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)20-8-6-5-7-9-20/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyYRPBCYXITJJJIU-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.19
Rot. Bonds5

About 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 118417333) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
PubChem CID118417333
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)c1
InChIInChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)21-16-19(3)10-11-22(21)28)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)20-8-6-5-7-9-20/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33)
InChIKeyYRPBCYXITJJJIU-UHFFFAOYSA-N
XLogP3.19
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

2-chloro-4-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
CID 135188216
4-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417236
2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-[4-(oxetan-3-ylamino)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
CID 135188256
5-ethyl-2-fluoro-N-[(2S)-3-methoxy-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417601
4-[8-[2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
CID 129205996
2-fluoro-5-methyl-N-[(2R)-3-methyl-1-(2-methyl-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 164570122
N-[(2R)-1-[1-(4-carbamoylphenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 118417141
2-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 123303739
2-[4-[8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]phenoxy]butanoic acid
CID 118417213
2-fluoro-N-[(2R)-1-[1-(4-fluorophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide
CID 135188229
2-fluoro-5-methyl-N-[(2R)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]benzamide
CID 164570186
N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide
CID 118425104

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (CID 118417333) is 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is Cc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is YRPBCYXITJJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)21-16-19(3)10-11-22(21)28)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)20-8-6-5-7-9-20/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33).
What are the key properties of 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?
2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 480.58 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118417333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).