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

C27H33FN4O3 — CID 118417236

IUPAC4-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
SMILESCc1cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)ccc1F
InChIInChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)20-10-11-22(28)19(3)16-20)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)21-8-6-5-7-9-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33)/t23-/m1/s1
InChIKeyMTJUBQAUVHBHKK-HSZRJFAPSA-N
MW480.58 g/mol
LogP3.19
Rot. Bonds5

About 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

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 (PubChem CID 118417236) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118417236
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name4-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
SMILESCc1cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)ccc1F
InChIInChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)20-10-11-22(28)19(3)16-20)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)21-8-6-5-7-9-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33)/t23-/m1/s1
InChIKeyMTJUBQAUVHBHKK-HSZRJFAPSA-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 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 with MolForge

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Related Compounds

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
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
N-[1-[1-(3-bromophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 118417473
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
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-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 118417523
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
N-[1-[1-(2-chlorophenyl)-3-methyl-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 118417441
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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C(C)C)ccc1F.
What is the InChIKey of 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?
The InChIKey is MTJUBQAUVHBHKK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-18(2)23(29-24(33)20-10-11-22(28)19(3)16-20)25(34)31-14-12-27(13-15-31)26(35)30(4)17-32(27)21-8-6-5-7-9-21/h5-11,16,18,23H,12-15,17H2,1-4H3,(H,29,33)/t23-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 118417236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).