8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H27F3N2O3 — CID 118742325

IUPAC8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-20-18(22)13-17(16-5-3-2-4-6-16)19(20)9-11-21(12-10-19)14-15-7-8-15;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7)
InChIKeyKBYGRMVPRCVYSP-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.51
Rot. Bonds3

About 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742325) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742325
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-20-18(22)13-17(16-5-3-2-4-6-16)19(20)9-11-21(12-10-19)14-15-7-8-15;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7)
InChIKeyKBYGRMVPRCVYSP-UHFFFAOYSA-N
XLogP3.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742325) is 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC(c2ccccc2)C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KBYGRMVPRCVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C2HF3O2/c1-20-18(22)13-17(16-5-3-2-4-6-16)19(20)9-11-21(12-10-19)14-15-7-8-15;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 412.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).