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

C29H31F4N7O3 — CID 118417351

IUPAC2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C29H31F4N7O3/c1-17(2)23(36-25(41)21-14-19(29(31,32)33)6-9-22(21)30)26(42)39-12-10-28(11-13-39)27(43)38(3)16-40(28)20-7-4-18(5-8-20)24-34-15-35-37-24/h4-9,14-15,17,23H,10-13,16H2,1-3H3,(H,36,41)(H,34,35,37)/t23-/m1/s1
InChIKeyLCJOQRSTIMFYCP-HSZRJFAPSA-N
MW601.61 g/mol
LogP3.68
Rot. Bonds6

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417351) has the molecular formula C29H31F4N7O3 and a molecular weight of 601.61 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID118417351
Molecular FormulaC29H31F4N7O3
Molecular Weight601.61 g/mol
Exact Mass601.24
IUPAC Name2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C29H31F4N7O3/c1-17(2)23(36-25(41)21-14-19(29(31,32)33)6-9-22(21)30)26(42)39-12-10-28(11-13-39)27(43)38(3)16-40(28)20-7-4-18(5-8-20)24-34-15-35-37-24/h4-9,14-15,17,23H,10-13,16H2,1-3H3,(H,36,41)(H,34,35,37)/t23-/m1/s1
InChIKeyLCJOQRSTIMFYCP-HSZRJFAPSA-N
XLogP3.68
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-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)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417351) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is LCJOQRSTIMFYCP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31F4N7O3/c1-17(2)23(36-25(41)21-14-19(29(31,32)33)6-9-22(21)30)26(42)39-12-10-28(11-13-39)27(43)38(3)16-40(28)20-7-4-18(5-8-20)24-34-15-35-37-24/h4-9,14-15,17,23H,10-13,16H2,1-3H3,(H,36,41)(H,34,35,37)/t23-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 601.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 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-4-oxo-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).