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

C29H31F5N4O5 — CID 118417658

IUPAC2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(F)c(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)c1
InChIInChI=1S/C29H31F5N4O5/c1-16(2)23(35-24(39)20-14-18(29(32,33)34)5-7-22(20)31)25(40)37-11-9-28(10-12-37)26(41)36(3)27(42)38(28)15-17-13-19(43-4)6-8-21(17)30/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyUIBIBCDLALGGEQ-HSZRJFAPSA-N
MW610.58 g/mol
LogP4.20
Rot. Bonds7

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

2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417658) has the molecular formula C29H31F5N4O5 and a molecular weight of 610.58 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417658
Molecular FormulaC29H31F5N4O5
Molecular Weight610.58 g/mol
Exact Mass610.22
IUPAC Name2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(F)c(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)c1
InChIInChI=1S/C29H31F5N4O5/c1-16(2)23(35-24(39)20-14-18(29(32,33)34)5-7-22(20)31)25(40)37-11-9-28(10-12-37)26(41)36(3)27(42)38(28)15-17-13-19(43-4)6-8-21(17)30/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,35,39)/t23-/m1/s1
InChIKeyUIBIBCDLALGGEQ-HSZRJFAPSA-N
XLogP4.20
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417658) is 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is COc1ccc(F)c(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)c1.
What is the InChIKey of 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is UIBIBCDLALGGEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F5N4O5/c1-16(2)23(35-24(39)20-14-18(29(32,33)34)5-7-22(20)31)25(40)37-11-9-28(10-12-37)26(41)36(3)27(42)38(28)15-17-13-19(43-4)6-8-21(17)30/h5-8,13-14,16,23H,9-12,15H2,1-4H3,(H,35,39)/t23-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 610.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-[1-[(2-fluoro-5-methoxyphenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).