[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone

C22H23F6N3O — CID 3234471

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H23F6N3O/c1-29-6-2-3-18(29)19(32)31-7-4-20(5-8-31)13-30(14-20)12-15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3
InChIKeyHDNYWUOXTNUXMK-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.80
Rot. Bonds3

About [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone

[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3234471) has the molecular formula C22H23F6N3O and a molecular weight of 459.43 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3234471
Molecular FormulaC22H23F6N3O
Molecular Weight459.43 g/mol
Exact Mass459.17
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H23F6N3O/c1-29-6-2-3-18(29)19(32)31-7-4-20(5-8-31)13-30(14-20)12-15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3
InChIKeyHDNYWUOXTNUXMK-UHFFFAOYSA-N
XLogP4.80
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 3234471) is [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is HDNYWUOXTNUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O/c1-29-6-2-3-18(29)19(32)31-7-4-20(5-8-31)13-30(14-20)12-15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 459.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3234471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).