[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C24H24F6N2O — CID 3232745

IUPAC[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C24H24F6N2O/c25-23(26,27)19-11-18(12-20(13-19)24(28,29)30)21(33)32-9-4-7-22(16-32)8-10-31(15-22)14-17-5-2-1-3-6-17/h1-3,5-6,11-13H,4,7-10,14-16H2/t22-/m0/s1
InChIKeySIYWRTMUIWZFHI-QFIPXVFZSA-N
MW470.46 g/mol
LogP5.85
Rot. Bonds3

About [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 3232745) has the molecular formula C24H24F6N2O and a molecular weight of 470.46 g/mol. Its IUPAC name is [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID3232745
Molecular FormulaC24H24F6N2O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Name[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C24H24F6N2O/c25-23(26,27)19-11-18(12-20(13-19)24(28,29)30)21(33)32-9-4-7-22(16-32)8-10-31(15-22)14-17-5-2-1-3-6-17/h1-3,5-6,11-13H,4,7-10,14-16H2/t22-/m0/s1
InChIKeySIYWRTMUIWZFHI-QFIPXVFZSA-N
XLogP5.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-dibenzoylpiperazine
CID 80185
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
Phenyl(4-(phenylmethyl)-1-piperazinyl)methanone
CID 116119
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide hydrochloride
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-ethylbenzamide hydrochloride
CID 14783892
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
1-Benzoyl-4-(2-phenylethyl)piperazine
CID 2971413
N-methyl-N-(2-{1-[(3-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553628
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(cyclohexanecarbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433784
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433789

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 3232745) is [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is SIYWRTMUIWZFHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F6N2O/c25-23(26,27)19-11-18(12-20(13-19)24(28,29)30)21(33)32-9-4-7-22(16-32)8-10-31(15-22)14-17-5-2-1-3-6-17/h1-3,5-6,11-13H,4,7-10,14-16H2/t22-/m0/s1.
What are the key properties of [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 470.46 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3232745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).