2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C27H29F4N5O5 — CID 118417402

IUPAC2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cn1
InChIInChI=1S/C27H29F4N5O5/c1-15(2)21(33-22(37)18-13-16(27(29,30)31)5-7-19(18)28)23(38)35-11-9-26(10-12-35)24(39)34(3)25(40)36(26)17-6-8-20(41-4)32-14-17/h5-8,13-15,21H,9-12H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyJZWGMGWQHXSVTH-OAQYLSRUSA-N
MW579.55 g/mol
LogP3.46
Rot. Bonds6

About 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-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 118417402) has the molecular formula C27H29F4N5O5 and a molecular weight of 579.55 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417402
Molecular FormulaC27H29F4N5O5
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC Name2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cn1
InChIInChI=1S/C27H29F4N5O5/c1-15(2)21(33-22(37)18-13-16(27(29,30)31)5-7-19(18)28)23(38)35-11-9-26(10-12-35)24(39)34(3)25(40)36(26)17-6-8-20(41-4)32-14-17/h5-8,13-15,21H,9-12H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyJZWGMGWQHXSVTH-OAQYLSRUSA-N
XLogP3.46
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417402) is 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-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(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)cn1.
What is the InChIKey of 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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 JZWGMGWQHXSVTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29F4N5O5/c1-15(2)21(33-22(37)18-13-16(27(29,30)31)5-7-19(18)28)23(38)35-11-9-26(10-12-35)24(39)34(3)25(40)36(26)17-6-8-20(41-4)32-14-17/h5-8,13-15,21H,9-12H2,1-4H3,(H,33,37)/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-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 579.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-[1-(6-methoxy-3-pyridinyl)-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 118417402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).