[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid

C24H32F3N3O3 — CID 66722261

IUPAC[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O3/c1-2-29(22(32)33)18-9-10-20(19(15-18)24(25,26)27)28-13-6-11-23(16-28)12-14-30(21(23)31)17-7-4-3-5-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyBFKZIXCAXSZORZ-QHCPKHFHSA-N
MW467.53 g/mol
LogP5.36
Rot. Bonds4

About [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid

[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid (PubChem CID 66722261) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid
PubChem CID66722261
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C24H32F3N3O3/c1-2-29(22(32)33)18-9-10-20(19(15-18)24(25,26)27)28-13-6-11-23(16-28)12-14-30(21(23)31)17-7-4-3-5-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyBFKZIXCAXSZORZ-QHCPKHFHSA-N
XLogP5.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The IUPAC name of [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid (CID 66722261) is [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid.
What is the SMILES notation for [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The canonical SMILES for [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid is CCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid?
The InChIKey is BFKZIXCAXSZORZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-2-29(22(32)33)18-9-10-20(19(15-18)24(25,26)27)28-13-6-11-23(16-28)12-14-30(21(23)31)17-7-4-3-5-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid?
[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid has a molecular weight of 467.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-ethylcarbamic acid is sourced from PubChem (CID 66722261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).