2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C26H31F4N5O4S — CID 123502052

IUPAC2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)C(NC(=O)C2CC(C(F)(F)F)=CC=C2F)C(C)C)CC3)n1
InChIInChI=1S/C26H31F4N5O4S/c1-14(2)20(32-21(36)17-11-16(26(28,29)30)5-6-18(17)27)22(37)34-9-7-25(8-10-34)23(38)33(4)24(39)35(25)12-19-31-15(3)13-40-19/h5-6,13-14,17,20H,7-12H2,1-4H3,(H,32,36)
InChIKeyXNPAMVDJNGYMKU-UHFFFAOYSA-N
MW585.62 g/mol
LogP3.71
Rot. Bonds6

About 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 123502052) has the molecular formula C26H31F4N5O4S and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID123502052
Molecular FormulaC26H31F4N5O4S
Molecular Weight585.62 g/mol
Exact Mass585.20
IUPAC Name2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)C(NC(=O)C2CC(C(F)(F)F)=CC=C2F)C(C)C)CC3)n1
InChIInChI=1S/C26H31F4N5O4S/c1-14(2)20(32-21(36)17-11-16(26(28,29)30)5-6-18(17)27)22(37)34-9-7-25(8-10-34)23(38)33(4)24(39)35(25)12-19-31-15(3)13-40-19/h5-6,13-14,17,20H,7-12H2,1-4H3,(H,32,36)
InChIKeyXNPAMVDJNGYMKU-UHFFFAOYSA-N
XLogP3.71
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 123502052) is 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is Cc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)C(NC(=O)C2CC(C(F)(F)F)=CC=C2F)C(C)C)CC3)n1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XNPAMVDJNGYMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O4S/c1-14(2)20(32-21(36)17-11-16(26(28,29)30)5-6-18(17)27)22(37)34-9-7-25(8-10-34)23(38)33(4)24(39)35(25)12-19-31-15(3)13-40-19/h5-6,13-14,17,20H,7-12H2,1-4H3,(H,32,36).
What are the key properties of 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 123502052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).