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

C29H29F4N5O6 — CID 150066820

IUPACN-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2ccc3oc(=O)n(C)c3c2)C2(CCN(C(C)[C@H](C=O)NC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C29H29F4N5O6/c1-4-37-25(41)28(38(26(37)42)18-6-8-23-22(14-18)35(3)27(43)44-23)9-11-36(12-10-28)16(2)21(15-39)34-24(40)19-13-17(29(31,32)33)5-7-20(19)30/h5-8,13-16,21H,4,9-12H2,1-3H3,(H,34,40)/t16?,21-/m0/s1
InChIKeyDOLIKDVGXJOJGV-MRNPHLECSA-N
MW619.57 g/mol
LogP3.30
Rot. Bonds7

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

N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 150066820) has the molecular formula C29H29F4N5O6 and a molecular weight of 619.57 g/mol. Its IUPAC name is N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID150066820
Molecular FormulaC29H29F4N5O6
Molecular Weight619.57 g/mol
Exact Mass619.21
IUPAC NameN-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2ccc3oc(=O)n(C)c3c2)C2(CCN(C(C)[C@H](C=O)NC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIInChI=1S/C29H29F4N5O6/c1-4-37-25(41)28(38(26(37)42)18-6-8-23-22(14-18)35(3)27(43)44-23)9-11-36(12-10-28)16(2)21(15-39)34-24(40)19-13-17(29(31,32)33)5-7-20(19)30/h5-8,13-16,21H,4,9-12H2,1-3H3,(H,34,40)/t16?,21-/m0/s1
InChIKeyDOLIKDVGXJOJGV-MRNPHLECSA-N
XLogP3.30
TPSA125.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 150066820) is N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CCN1C(=O)N(c2ccc3oc(=O)n(C)c3c2)C2(CCN(C(C)[C@H](C=O)NC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O.
What is the InChIKey of N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is DOLIKDVGXJOJGV-MRNPHLECSA-N. The full InChI is InChI=1S/C29H29F4N5O6/c1-4-37-25(41)28(38(26(37)42)18-6-8-23-22(14-18)35(3)27(43)44-23)9-11-36(12-10-28)16(2)21(15-39)34-24(40)19-13-17(29(31,32)33)5-7-20(19)30/h5-8,13-16,21H,4,9-12H2,1-3H3,(H,34,40)/t16?,21-/m0/s1.
What are the key properties of N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 619.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[3-ethyl-1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 150066820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).