7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H25ClF6N2O4 — CID 155843747

IUPAC7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CCCN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23ClN2.2C2HF3O2/c1-18-10-8-16(12-18)7-2-9-19(13-16)11-14-3-5-15(17)6-4-14;2*3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;2*(H,6,7)
InChIKeyDWDICTVZDNDDPA-UHFFFAOYSA-N
MW506.87 g/mol
LogP4.52
Rot. Bonds2

About 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843747) has the molecular formula C20H25ClF6N2O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843747
Molecular FormulaC20H25ClF6N2O4
Molecular Weight506.87 g/mol
Exact Mass506.14
IUPAC Name7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CCCN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23ClN2.2C2HF3O2/c1-18-10-8-16(12-18)7-2-9-19(13-16)11-14-3-5-15(17)6-4-14;2*3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;2*(H,6,7)
InChIKeyDWDICTVZDNDDPA-UHFFFAOYSA-N
XLogP4.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 166240208
8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 154887458
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
(2R)-2-[[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)acetyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 166206668
2-[2-methoxy-5-[[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methyl]phenoxy]acetic acid
CID 99931792
9-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-oxa-9-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155863049
1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155843747) is 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CCCN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DWDICTVZDNDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2.2C2HF3O2/c1-18-10-8-16(12-18)7-2-9-19(13-16)11-14-3-5-15(17)6-4-14;2*3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;2*(H,6,7).
What are the key properties of 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.87 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).