2-fluoro-N-[(2R)-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)benzamide

C26H29F4N5O4S — CID 118417436

IUPAC2-fluoro-N-[(2R)-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)benzamide
SMILESCc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)n1
InChIInChI=1S/C26H29F4N5O4S/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/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,32,36)/t20-/m1/s1
InChIKeyJNXAQUUKDDPRNR-HXUWFJFHSA-N
MW583.61 g/mol
LogP3.82
Rot. Bonds6

About 2-fluoro-N-[(2R)-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)benzamide

2-fluoro-N-[(2R)-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)benzamide (PubChem CID 118417436) has the molecular formula C26H29F4N5O4S and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-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)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-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)benzamide
PubChem CID118417436
Molecular FormulaC26H29F4N5O4S
Molecular Weight583.61 g/mol
Exact Mass583.19
IUPAC Name2-fluoro-N-[(2R)-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)benzamide
SMILESCc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)n1
InChIInChI=1S/C26H29F4N5O4S/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/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,32,36)/t20-/m1/s1
InChIKeyJNXAQUUKDDPRNR-HXUWFJFHSA-N
XLogP3.82
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[(2R)-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)benzamide with MolForge

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Related Compounds

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CID 44318117
N-(4-Fluoro-benzyl)-N-{[(1R,2R)-1-((R)-1-hydroxycarbamoyl-2-thiazol-4-yl-ethylcarbamoyl)-2-methyl-butylamino]-methyl}-3-methyl-benzamide
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3,5-Dimethyl-8-phenyl-13-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
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US10710967, Example 275
CID 155883491
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-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)benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-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)benzamide (CID 118417436) is 2-fluoro-N-[(2R)-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)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-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)benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-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)benzamide is Cc1csc(CN2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C(F)(F)F)ccc2F)C(C)C)CC3)n1.
What is the InChIKey of 2-fluoro-N-[(2R)-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)benzamide?
The InChIKey is JNXAQUUKDDPRNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29F4N5O4S/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/h5-6,11,13-14,20H,7-10,12H2,1-4H3,(H,32,36)/t20-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-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)benzamide?
2-fluoro-N-[(2R)-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)benzamide has a molecular weight of 583.61 g/mol, XLogP of 3.82, 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)-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)benzamide is sourced from PubChem (CID 118417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).