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

C25H34F3N3O4 — CID 66722237

IUPAC[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O4/c1-2-12-31(23(34)35)18-6-9-21(20(15-18)25(26,27)28)29-13-3-10-24(16-29)11-14-30(22(24)33)17-4-7-19(32)8-5-17/h6,9,15,17,19,32H,2-5,7-8,10-14,16H2,1H3,(H,34,35)/t17?,19?,24-/m0/s1
InChIKeyAXCUILFJVYHCRY-FJDUUPPCSA-N
MW497.56 g/mol
LogP4.72
Rot. Bonds5

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

[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid (PubChem CID 66722237) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid.

Molecular Properties

Compound Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid
PubChem CID66722237
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Name[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C25H34F3N3O4/c1-2-12-31(23(34)35)18-6-9-21(20(15-18)25(26,27)28)29-13-3-10-24(16-29)11-14-30(22(24)33)17-4-7-19(32)8-5-17/h6,9,15,17,19,32H,2-5,7-8,10-14,16H2,1H3,(H,34,35)/t17?,19?,24-/m0/s1
InChIKeyAXCUILFJVYHCRY-FJDUUPPCSA-N
XLogP4.72
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid
CID 66722196
[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-pyridinyl]-propylcarbamic acid
CID 66722246
methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
CID 58653373
methyl N-[4-(2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 76677805
9-(5-fluoro-2-methylphenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722375
[4-[(5R)-2-cyclohexyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl] carbamate
CID 151811128
(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722729
ethyl N-[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 76677787
[3-ethyl-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] carbamate
CID 142689608
(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one
CID 58653502
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
CID 66722332
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl] N-methylcarbamate
CID 91531515

Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid?
The IUPAC name of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid (CID 66722237) is [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid.
What is the SMILES notation for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid?
The canonical SMILES for [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid is CCCN(C(=O)O)c1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid?
The InChIKey is AXCUILFJVYHCRY-FJDUUPPCSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-2-12-31(23(34)35)18-6-9-21(20(15-18)25(26,27)28)29-13-3-10-24(16-29)11-14-30(22(24)33)17-4-7-19(32)8-5-17/h6,9,15,17,19,32H,2-5,7-8,10-14,16H2,1H3,(H,34,35)/t17?,19?,24-/m0/s1.
What are the key properties of [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid?
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid has a molecular weight of 497.56 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 [4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]-propylcarbamic acid is sourced from PubChem (CID 66722237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).