2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C22H29F5N2O4 — CID 155864667

IUPAC2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)COC(=O)NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28F2N2O2.C2HF3O2/c1-14(2)13-26-19(25)23-17-10-20(11-17)5-7-24(8-6-20)12-15-9-16(21)3-4-18(15)22;3-2(4,5)1(6)7/h3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyJJZQEBOFFRTOFU-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.72
Rot. Bonds5

About 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 155864667) has the molecular formula C22H29F5N2O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID155864667
Molecular FormulaC22H29F5N2O4
Molecular Weight480.47 g/mol
Exact Mass480.20
IUPAC Name2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)COC(=O)NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28F2N2O2.C2HF3O2/c1-14(2)13-26-19(25)23-17-10-20(11-17)5-7-24(8-6-20)12-15-9-16(21)3-4-18(15)22;3-2(4,5)1(6)7/h3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyJJZQEBOFFRTOFU-UHFFFAOYSA-N
XLogP4.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 155864667) is 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)COC(=O)NC1CC2(CCN(Cc3cc(F)ccc3F)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is JJZQEBOFFRTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2.C2HF3O2/c1-14(2)13-26-19(25)23-17-10-20(11-17)5-7-24(8-6-20)12-15-9-16(21)3-4-18(15)22;3-2(4,5)1(6)7/h3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 480.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).