2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one

C26H35F3N4O3 — CID 11562515

IUPAC2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C(N1CCN(c2ccccc2C(F)(F)F)CC1)N1CCCC2(CCN(C3CCC(O)CC3)C2=O)C1
InChIInChI=1S/C26H35F3N4O3/c27-26(28,29)21-4-1-2-5-22(21)30-14-16-31(17-15-30)24(36)32-12-3-10-25(18-32)11-13-33(23(25)35)19-6-8-20(34)9-7-19/h1-2,4-5,19-20,34H,3,6-18H2
InChIKeyHBQCOFRZJQXWMH-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.57
Rot. Bonds2

About 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one

2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 11562515) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID11562515
Molecular FormulaC26H35F3N4O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C(N1CCN(c2ccccc2C(F)(F)F)CC1)N1CCCC2(CCN(C3CCC(O)CC3)C2=O)C1
InChIInChI=1S/C26H35F3N4O3/c27-26(28,29)21-4-1-2-5-22(21)30-14-16-31(17-15-30)24(36)32-12-3-10-25(18-32)11-13-33(23(25)35)19-6-8-20(34)9-7-19/h1-2,4-5,19-20,34H,3,6-18H2
InChIKeyHBQCOFRZJQXWMH-UHFFFAOYSA-N
XLogP3.57
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one (CID 11562515) is 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one is O=C(N1CCN(c2ccccc2C(F)(F)F)CC1)N1CCCC2(CCN(C3CCC(O)CC3)C2=O)C1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is HBQCOFRZJQXWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O3/c27-26(28,29)21-4-1-2-5-22(21)30-14-16-31(17-15-30)24(36)32-12-3-10-25(18-32)11-13-33(23(25)35)19-6-8-20(34)9-7-19/h1-2,4-5,19-20,34H,3,6-18H2.
What are the key properties of 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one?
2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 508.59 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-9-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).