1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C16H19F3N2O3 — CID 152515013

IUPAC1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCNCC2)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)24-12-3-1-11(2-4-12)13-15(5-8-20-9-6-15)7-10-21(13)14(22)23/h1-4,13,20H,5-10H2,(H,22,23)
InChIKeyYGHPJGBCUDRWSC-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.38
Rot. Bonds2

About 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 152515013) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
PubChem CID152515013
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESO=C(O)N1CCC2(CCNCC2)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)24-12-3-1-11(2-4-12)13-15(5-8-20-9-6-15)7-10-21(13)14(22)23/h1-4,13,20H,5-10H2,(H,22,23)
InChIKeyYGHPJGBCUDRWSC-UHFFFAOYSA-N
XLogP3.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 141316101
2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 66742759
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
N-(4-methylpiperidin-4-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 120567149
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
4-[bis[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 16656274
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(2-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119472401
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-sulfonamide
CID 170764846
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 134257812

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 152515013) is 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is O=C(O)N1CCC2(CCNCC2)C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is YGHPJGBCUDRWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)24-12-3-1-11(2-4-12)13-15(5-8-20-9-6-15)7-10-21(13)14(22)23/h1-4,13,20H,5-10H2,(H,22,23).
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 152515013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).