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

C28H29ClF4N4O4 — CID 118417248

IUPACN-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2Cc1cccc(Cl)c1
InChIInChI=1S/C28H29ClF4N4O4/c1-16(2)22(34-23(38)20-14-18(28(31,32)33)7-8-21(20)30)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)15-17-5-4-6-19(29)13-17/h4-8,13-14,16,22H,9-12,15H2,1-3H3,(H,34,38)/t22-/m1/s1
InChIKeyUIEWINQXMGLYAY-JOCHJYFZSA-N
MW597.01 g/mol
LogP4.71
Rot. Bonds6

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

N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 118417248) has the molecular formula C28H29ClF4N4O4 and a molecular weight of 597.01 g/mol. Its IUPAC name is N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID118417248
Molecular FormulaC28H29ClF4N4O4
Molecular Weight597.01 g/mol
Exact Mass596.18
IUPAC NameN-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2Cc1cccc(Cl)c1
InChIInChI=1S/C28H29ClF4N4O4/c1-16(2)22(34-23(38)20-14-18(28(31,32)33)7-8-21(20)30)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)15-17-5-4-6-19(29)13-17/h4-8,13-14,16,22H,9-12,15H2,1-3H3,(H,34,38)/t22-/m1/s1
InChIKeyUIEWINQXMGLYAY-JOCHJYFZSA-N
XLogP4.71
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.01
LogP ≤ 54.71
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 N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 118417248) is N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2Cc1cccc(Cl)c1.
What is the InChIKey of N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is UIEWINQXMGLYAY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29ClF4N4O4/c1-16(2)22(34-23(38)20-14-18(28(31,32)33)7-8-21(20)30)24(39)36-11-9-27(10-12-36)25(40)35(3)26(41)37(27)15-17-5-4-6-19(29)13-17/h4-8,13-14,16,22H,9-12,15H2,1-3H3,(H,34,38)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 597.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[1-[(3-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).