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

C24H34F3N3O3 — CID 118742296

IUPAC1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20;3-2(4,5)1(6)7/h4-7,20H,3,8-17H2,1-2H3;(H,6,7)
InChIKeyXLUSLVJRTWZKBD-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.40
Rot. Bonds5

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

1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 118742296) has the molecular formula C24H34F3N3O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118742296
Molecular FormulaC24H34F3N3O3
Molecular Weight469.55 g/mol
Exact Mass469.26
IUPAC Name1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20;3-2(4,5)1(6)7/h4-7,20H,3,8-17H2,1-2H3;(H,6,7)
InChIKeyXLUSLVJRTWZKBD-UHFFFAOYSA-N
XLogP3.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydryl-4-ethylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 51051424
1-Ethyl-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398760
1-(Cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495938
Cambridge id 6579000
CID 1343465
1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 118742201
1-Ethyl-4-methyl-9-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742290
Cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743521
9-Benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118745345
2-{1-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}formamido}acetic acid
CID 132395611
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538765
1-acetyl-N-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538768
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538921

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 118742296) is 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CCC3(CC2)C(=O)N(C)CCN3CC2CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is XLUSLVJRTWZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O.C2HF3O2/c1-3-18-4-6-19(7-5-18)16-24-12-10-22(11-13-24)21(26)23(2)14-15-25(22)17-20-8-9-20;3-2(4,5)1(6)7/h4-7,20H,3,8-17H2,1-2H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-9-[(4-ethylphenyl)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 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-[(4-ethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).