(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one

C21H27F3N2O3 — CID 58653502

IUPAC(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2CCC(O)CC2)CC[C@@]12CCCN(c1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)29-18-5-2-1-4-17(18)25-12-3-10-20(14-25)11-13-26(19(20)28)15-6-8-16(27)9-7-15/h1-2,4-5,15-16,27H,3,6-14H2/t15?,16?,20-/m1/s1
InChIKeyONAYIWLGCSNQDW-ALLBUHFWSA-N
MW412.45 g/mol
LogP3.71
Rot. Bonds3

About (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one

(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 58653502) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID58653502
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(C2CCC(O)CC2)CC[C@@]12CCCN(c1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)29-18-5-2-1-4-17(18)25-12-3-10-20(14-25)11-13-26(19(20)28)15-6-8-16(27)9-7-15/h1-2,4-5,15-16,27H,3,6-14H2/t15?,16?,20-/m1/s1
InChIKeyONAYIWLGCSNQDW-ALLBUHFWSA-N
XLogP3.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one (CID 58653502) is (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one is O=C1N(C2CCC(O)CC2)CC[C@@]12CCCN(c1ccccc1OC(F)(F)F)C2.
What is the InChIKey of (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is ONAYIWLGCSNQDW-ALLBUHFWSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c22-21(23,24)29-18-5-2-1-4-17(18)25-12-3-10-20(14-25)11-13-26(19(20)28)15-6-8-16(27)9-7-15/h1-2,4-5,15-16,27H,3,6-14H2/t15?,16?,20-/m1/s1.
What are the key properties of (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one?
(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 412.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 58653502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).