8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H32F6N4O2 — CID 10188158

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1N(CCCN(C)C)C(=O)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N1c1ccccc1
InChIInChI=1S/C28H32F6N4O2/c1-19-37(13-7-12-35(2)3)25(40)26(38(19)23-8-5-4-6-9-23)10-14-36(15-11-26)24(39)20-16-21(27(29,30)31)18-22(17-20)28(32,33)34/h4-6,8-9,16-19H,7,10-15H2,1-3H3
InChIKeyJCYPQMALDJSKTM-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.35
Rot. Bonds6

About 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10188158) has the molecular formula C28H32F6N4O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10188158
Molecular FormulaC28H32F6N4O2
Molecular Weight570.58 g/mol
Exact Mass570.24
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1N(CCCN(C)C)C(=O)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N1c1ccccc1
InChIInChI=1S/C28H32F6N4O2/c1-19-37(13-7-12-35(2)3)25(40)26(38(19)23-8-5-4-6-9-23)10-14-36(15-11-26)24(39)20-16-21(27(29,30)31)18-22(17-20)28(32,33)34/h4-6,8-9,16-19H,7,10-15H2,1-3H3
InChIKeyJCYPQMALDJSKTM-UHFFFAOYSA-N
XLogP5.35
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10188158) is 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1N(CCCN(C)C)C(=O)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)N1c1ccccc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JCYPQMALDJSKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N4O2/c1-19-37(13-7-12-35(2)3)25(40)26(38(19)23-8-5-4-6-9-23)10-14-36(15-11-26)24(39)20-16-21(27(29,30)31)18-22(17-20)28(32,33)34/h4-6,8-9,16-19H,7,10-15H2,1-3H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 570.58 g/mol, XLogP of 5.35, 6 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]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10188158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).