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

C23H30F3N3O3 — CID 66722578

IUPAC[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O3/c1-27(21(31)32)17-8-9-19(18(14-17)23(24,25)26)28-12-5-10-22(15-28)11-13-29(20(22)30)16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyZFQFLYYBWRZYER-QFIPXVFZSA-N
MW453.51 g/mol
LogP4.97
Rot. Bonds3

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

[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid (PubChem CID 66722578) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid
PubChem CID66722578
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCCCC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O3/c1-27(21(31)32)17-8-9-19(18(14-17)23(24,25)26)28-12-5-10-22(15-28)11-13-29(20(22)30)16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyZFQFLYYBWRZYER-QFIPXVFZSA-N
XLogP4.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.97
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]-methylcarbamic acid?
The IUPAC name of [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid (CID 66722578) is [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid is CN(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]-methylcarbamic acid?
The InChIKey is ZFQFLYYBWRZYER-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-27(21(31)32)17-8-9-19(18(14-17)23(24,25)26)28-12-5-10-22(15-28)11-13-29(20(22)30)16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3,(H,31,32)/t22-/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]-methylcarbamic acid?
[4-[(5S)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-methylcarbamic acid has a molecular weight of 453.51 g/mol, XLogP of 4.97, 3 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]-methylcarbamic acid is sourced from PubChem (CID 66722578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).