2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C21H23F3N2O3S — CID 155841350

IUPAC2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C2(CCN(Cc3cccs3)CC2)C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2OS.C2HF3O2/c1-20-17(15-6-3-2-4-7-15)19(18(20)22)9-11-21(12-10-19)14-16-8-5-13-23-16;3-2(4,5)1(6)7/h2-8,13,17H,9-12,14H2,1H3;(H,6,7)
InChIKeyWIFBTQKPPBJGAH-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.18
Rot. Bonds3

About 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155841350) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155841350
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C2(CCN(Cc3cccs3)CC2)C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2OS.C2HF3O2/c1-20-17(15-6-3-2-4-7-15)19(18(20)22)9-11-21(12-10-19)14-16-8-5-13-23-16;3-2(4,5)1(6)7/h2-8,13,17H,9-12,14H2,1H3;(H,6,7)
InChIKeyWIFBTQKPPBJGAH-UHFFFAOYSA-N
XLogP4.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97415569
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
2-methyl-1-phenyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 131650261
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
(1R)-7-(furan-2-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415566
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
(1S)-2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415576
(4R)-2-methyl-4-phenyl-9-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97139547
1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155826781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155841350) is 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is CN1C(=O)C2(CCN(Cc3cccs3)CC2)C1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WIFBTQKPPBJGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.C2HF3O2/c1-20-17(15-6-3-2-4-7-15)19(18(20)22)9-11-21(12-10-19)14-16-8-5-13-23-16;3-2(4,5)1(6)7/h2-8,13,17H,9-12,14H2,1H3;(H,6,7).
What are the key properties of 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).