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

C28H30F4N4O4 — CID 118417189

IUPAC2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C28H30F4N4O4/c1-16(2)22(33-23(37)20-15-18(28(30,31)32)7-10-21(20)29)24(38)35-13-11-27(12-14-35)25(39)34(4)26(40)36(27)19-8-5-17(3)6-9-19/h5-10,15-16,22H,11-14H2,1-4H3,(H,33,37)/t22-/m1/s1
InChIKeyBHKGLCMPKLMIIW-JOCHJYFZSA-N
MW562.56 g/mol
LogP4.37
Rot. Bonds5

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417189) has the molecular formula C28H30F4N4O4 and a molecular weight of 562.56 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417189
Molecular FormulaC28H30F4N4O4
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1
InChIInChI=1S/C28H30F4N4O4/c1-16(2)22(33-23(37)20-15-18(28(30,31)32)7-10-21(20)29)24(38)35-13-11-27(12-14-35)25(39)34(4)26(40)36(27)19-8-5-17(3)6-9-19/h5-10,15-16,22H,11-14H2,1-4H3,(H,33,37)/t22-/m1/s1
InChIKeyBHKGLCMPKLMIIW-JOCHJYFZSA-N
XLogP4.37
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417189) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is Cc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cc1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is BHKGLCMPKLMIIW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F4N4O4/c1-16(2)22(33-23(37)20-15-18(28(30,31)32)7-10-21(20)29)24(38)35-13-11-27(12-14-35)25(39)34(4)26(40)36(27)19-8-5-17(3)6-9-19/h5-10,15-16,22H,11-14H2,1-4H3,(H,33,37)/t22-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-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-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 562.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-(4-methylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).