1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C24H34F3N3O3 — CID 155830825

IUPAC1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c1-17-4-5-20(14-18(17)2)15-24-10-8-22(9-11-24)21(26)23(3)12-13-25(22)16-19-6-7-19;3-2(4,5)1(6)7/h4-5,14,19H,6-13,15-16H2,1-3H3;(H,6,7)
InChIKeyJFDLKTLMHJXDIQ-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.46
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155830825) has the molecular formula C24H34F3N3O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155830825
Molecular FormulaC24H34F3N3O3
Molecular Weight469.55 g/mol
Exact Mass469.26
IUPAC Name1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c1-17-4-5-20(14-18(17)2)15-24-10-8-22(9-11-24)21(26)23(3)12-13-25(22)16-19-6-7-19;3-2(4,5)1(6)7/h4-5,14,19H,6-13,15-16H2,1-3H3;(H,6,7)
InChIKeyJFDLKTLMHJXDIQ-UHFFFAOYSA-N
XLogP3.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
1-ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398760
1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495976
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843030
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868118

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155830825) is 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JFDLKTLMHJXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O.C2HF3O2/c1-17-4-5-20(14-18(17)2)15-24-10-8-22(9-11-24)21(26)23(3)12-13-25(22)16-19-6-7-19;3-2(4,5)1(6)7/h4-5,14,19H,6-13,15-16H2,1-3H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).