2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H30F4N6O4 — CID 118417158

IUPAC2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C)c1
InChIInChI=1S/C29H30F4N6O4/c1-16(2)23(35-24(40)20-14-18(29(31,32)33)5-7-21(20)30)25(41)38-11-9-28(10-12-38)26(42)36(3)27(43)39(28)19-6-8-22-17(13-19)15-34-37(22)4/h5-8,13-16,23H,9-12H2,1-4H3,(H,35,40)/t23-/m1/s1
InChIKeyCJYDPDOXVLTDPZ-HSZRJFAPSA-N
MW602.59 g/mol
LogP3.95
Rot. Bonds5

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417158) has the molecular formula C29H30F4N6O4 and a molecular weight of 602.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417158
Molecular FormulaC29H30F4N6O4
Molecular Weight602.59 g/mol
Exact Mass602.23
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C)c1
InChIInChI=1S/C29H30F4N6O4/c1-16(2)23(35-24(40)20-14-18(29(31,32)33)5-7-21(20)30)25(41)38-11-9-28(10-12-38)26(42)36(3)27(43)39(28)19-6-8-22-17(13-19)15-34-37(22)4/h5-8,13-16,23H,9-12H2,1-4H3,(H,35,40)/t23-/m1/s1
InChIKeyCJYDPDOXVLTDPZ-HSZRJFAPSA-N
XLogP3.95
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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

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Related Compounds

2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
CID 118417573
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
CID 134540391
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US10233182, Example 214
CID 118417475
US10233182, Example 68
CID 118417552
US10233182, Example 59
CID 118417600
US10233182, Example 61
CID 118417808
US10233182, Example 70
CID 118417812
US10233182, Example 69
CID 118417967
US10233182, Example 57
CID 118425121
8-[3,5-bis(trifluoromethyl)benzoyl]-3-[2-(1H-indol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 44318593

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417158) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(cnn2C)c1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is CJYDPDOXVLTDPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30F4N6O4/c1-16(2)23(35-24(40)20-14-18(29(31,32)33)5-7-21(20)30)25(41)38-11-9-28(10-12-38)26(42)36(3)27(43)39(28)19-6-8-22-17(13-19)15-34-37(22)4/h5-8,13-16,23H,9-12H2,1-4H3,(H,35,40)/t23-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 602.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(1-methylindazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).