8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H25F3N2O3 — CID 118742826

IUPAC8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC2(CCN(CC3CC3)CC2)CC1c1ccccc1
InChIInChI=1S/C18H24N2O.C2HF3O2/c21-17-16(15-4-2-1-3-5-15)12-18(19-17)8-10-20(11-9-18)13-14-6-7-14;3-2(4,5)1(6)7/h1-5,14,16H,6-13H2,(H,19,21);(H,6,7)
InChIKeyWZZWHSCPJDSFHX-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.17
Rot. Bonds3

About 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742826) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742826
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC2(CCN(CC3CC3)CC2)CC1c1ccccc1
InChIInChI=1S/C18H24N2O.C2HF3O2/c21-17-16(15-4-2-1-3-5-15)12-18(19-17)8-10-20(11-9-18)13-14-6-7-14;3-2(4,5)1(6)7/h1-5,14,16H,6-13H2,(H,19,21);(H,6,7)
InChIKeyWZZWHSCPJDSFHX-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742826) is 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC2(CCN(CC3CC3)CC2)CC1c1ccccc1.
What is the InChIKey of 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WZZWHSCPJDSFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C2HF3O2/c21-17-16(15-4-2-1-3-5-15)12-18(19-17)8-10-20(11-9-18)13-14-6-7-14;3-2(4,5)1(6)7/h1-5,14,16H,6-13H2,(H,19,21);(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 398.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).