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

C28H27F7N4O5 — CID 118417827

IUPAC2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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)N2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27F7N4O5/c1-15(2)21(36-22(40)19-14-16(27(30,31)32)4-9-20(19)29)23(41)38-12-10-26(11-13-38)24(42)37(3)25(43)39(26)17-5-7-18(8-6-17)44-28(33,34)35/h4-9,14-15,21H,10-13H2,1-3H3,(H,36,40)/t21-/m1/s1
InChIKeyBYITUQUWMVRENA-OAQYLSRUSA-N
MW632.53 g/mol
LogP4.96
Rot. Bonds6

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417827) has the molecular formula C28H27F7N4O5 and a molecular weight of 632.53 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417827
Molecular FormulaC28H27F7N4O5
Molecular Weight632.53 g/mol
Exact Mass632.19
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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)N2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27F7N4O5/c1-15(2)21(36-22(40)19-14-16(27(30,31)32)4-9-20(19)29)23(41)38-12-10-26(11-13-38)24(42)37(3)25(43)39(26)17-5-7-18(8-6-17)44-28(33,34)35/h4-9,14-15,21H,10-13H2,1-3H3,(H,36,40)/t21-/m1/s1
InChIKeyBYITUQUWMVRENA-OAQYLSRUSA-N
XLogP4.96
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 71522732
9-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxamide
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CID 72376133
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CID 23648346
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CID 44314307
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417827) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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)N2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is BYITUQUWMVRENA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27F7N4O5/c1-15(2)21(36-22(40)19-14-16(27(30,31)32)4-9-20(19)29)23(41)38-12-10-26(11-13-38)24(42)37(3)25(43)39(26)17-5-7-18(8-6-17)44-28(33,34)35/h4-9,14-15,21H,10-13H2,1-3H3,(H,36,40)/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-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-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 632.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).