9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C25H31F3N2O4S — CID 155856406

IUPAC9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O2S.C2HF3O2/c1-2-28(26,27)25-17-7-15-23(19-25)14-6-16-24(23)18-20-10-12-22(13-11-20)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-5,8-13H,2,6-7,14-19H2,1H3;(H,6,7)
InChIKeyMKHFUWZTEDFAIX-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.77
Rot. Bonds5

About 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155856406) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155856406
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O2S.C2HF3O2/c1-2-28(26,27)25-17-7-15-23(19-25)14-6-16-24(23)18-20-10-12-22(13-11-20)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-5,8-13H,2,6-7,14-19H2,1H3;(H,6,7)
InChIKeyMKHFUWZTEDFAIX-UHFFFAOYSA-N
XLogP4.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
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4-(4-Benzylpiperidin-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359903
2-[(4-Methylphenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359904
(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 127022614
1-[(4-Ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 126477253
1'-ethylsulfonyl-1-pyrrolidin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742622
9-Ethylsulfonyl-1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742654
1-[(3-Chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742666
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
CID 87833162
tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
CID 139528812
N-[[4-(4-methyl-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 172694118

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155856406) is 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCCC2(CCCN2Cc2ccc(-c3ccccc3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MKHFUWZTEDFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S.C2HF3O2/c1-2-28(26,27)25-17-7-15-23(19-25)14-6-16-24(23)18-20-10-12-22(13-11-20)21-8-4-3-5-9-21;3-2(4,5)1(6)7/h3-5,8-13H,2,6-7,14-19H2,1H3;(H,6,7).
What are the key properties of 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 512.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).