8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H24F6N4O3 — CID 10303924

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1N1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C29H24F6N4O3/c1-18-5-2-3-7-23(18)39-26(42)38(17-19-6-4-10-36-16-19)25(41)27(39)8-11-37(12-9-27)24(40)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-7,10,13-16H,8-9,11-12,17H2,1H3
InChIKeyMAVBLNUWZDLQRD-UHFFFAOYSA-N
MW590.52 g/mol
LogP6.07
Rot. Bonds4

About 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 10303924) has the molecular formula C29H24F6N4O3 and a molecular weight of 590.52 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID10303924
Molecular FormulaC29H24F6N4O3
Molecular Weight590.52 g/mol
Exact Mass590.18
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccccc1N1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C29H24F6N4O3/c1-18-5-2-3-7-23(18)39-26(42)38(17-19-6-4-10-36-16-19)25(41)27(39)8-11-37(12-9-27)24(40)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-7,10,13-16H,8-9,11-12,17H2,1H3
InChIKeyMAVBLNUWZDLQRD-UHFFFAOYSA-N
XLogP6.07
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18401679
8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 86584187
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10210259
3-methyl-8-[3-methyl-5-(trifluoromethyl)benzoyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59872168
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(furan-2-yl)-6-methyl-1-(2-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 87855042
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
N-benzyl-2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3431759
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18401628
2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 18401682
1-methyl-8-propan-2-yl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26233644
1-benzyl-3-ethyl-8-(5-methylpyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166612321

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 10303924) is 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccccc1N1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MAVBLNUWZDLQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N4O3/c1-18-5-2-3-7-23(18)39-26(42)38(17-19-6-4-10-36-16-19)25(41)27(39)8-11-37(12-9-27)24(40)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h2-7,10,13-16H,8-9,11-12,17H2,1H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 590.52 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-1-(2-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 10303924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).