[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

C23H25F6N3O — CID 3233152

IUPAC[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H25F6N3O/c1-30-7-2-4-19(30)20(33)32-8-3-5-21(15-32)6-9-31(14-21)13-16-10-17(22(24,25)26)12-18(11-16)23(27,28)29/h2,4,7,10-12H,3,5-6,8-9,13-15H2,1H3/t21-/m0/s1
InChIKeyOCQYWTILVJPUAK-NRFANRHFSA-N
MW473.46 g/mol
LogP5.19
Rot. Bonds3

About [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3233152) has the molecular formula C23H25F6N3O and a molecular weight of 473.46 g/mol. Its IUPAC name is [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3233152
Molecular FormulaC23H25F6N3O
Molecular Weight473.46 g/mol
Exact Mass473.19
IUPAC Name[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C23H25F6N3O/c1-30-7-2-4-19(30)20(33)32-8-3-5-21(15-32)6-9-31(14-21)13-16-10-17(22(24,25)26)12-18(11-16)23(27,28)29/h2,4,7,10-12H,3,5-6,8-9,13-15H2,1H3/t21-/m0/s1
InChIKeyOCQYWTILVJPUAK-NRFANRHFSA-N
XLogP5.19
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 3233152) is [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is OCQYWTILVJPUAK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25F6N3O/c1-30-7-2-4-19(30)20(33)32-8-3-5-21(15-32)6-9-31(14-21)13-16-10-17(22(24,25)26)12-18(11-16)23(27,28)29/h2,4,7,10-12H,3,5-6,8-9,13-15H2,1H3/t21-/m0/s1.
What are the key properties of [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 473.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).