propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C22H27F7N2O4 — CID 155864792

IUPACpropan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F4N2O2.C2HF3O2/c1-13(2)28-18(27)25-15-10-19(11-15)5-7-26(8-6-19)12-14-3-4-17(21)16(9-14)20(22,23)24;3-2(4,5)1(6)7/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H,25,27);(H,6,7)
InChIKeyIYEJZZFWWVIHKK-UHFFFAOYSA-N
MW516.45 g/mol
LogP5.36
Rot. Bonds4

About propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 155864792) has the molecular formula C22H27F7N2O4 and a molecular weight of 516.45 g/mol. Its IUPAC name is propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID155864792
Molecular FormulaC22H27F7N2O4
Molecular Weight516.45 g/mol
Exact Mass516.19
IUPAC Namepropan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26F4N2O2.C2HF3O2/c1-13(2)28-18(27)25-15-10-19(11-15)5-7-26(8-6-19)12-14-3-4-17(21)16(9-14)20(22,23)24;3-2(4,5)1(6)7/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H,25,27);(H,6,7)
InChIKeyIYEJZZFWWVIHKK-UHFFFAOYSA-N
XLogP5.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 171692609
propan-2-yl N-[7-[(2,4-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155874905
2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864667
N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865063
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155865022
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
cyclopentyl N-(7-benzyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 155875097
3-[[7-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155833702
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 155864792) is propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)NC1CC2(CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IYEJZZFWWVIHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2O2.C2HF3O2/c1-13(2)28-18(27)25-15-10-19(11-15)5-7-26(8-6-19)12-14-3-4-17(21)16(9-14)20(22,23)24;3-2(4,5)1(6)7/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H,25,27);(H,6,7).
What are the key properties of propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 516.45 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).