(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C23H26ClF4N3O2 — CID 118562414

IUPAC(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESC[C@@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2cnccc2C(F)(F)F)C1=O.Cl
InChIInChI=1S/C23H25F4N3O2.ClH/c1-16-21(31)30(20-14-28-10-6-18(20)23(25,26)27)15-22(32-16)8-12-29(13-9-22)11-7-17-4-2-3-5-19(17)24;/h2-6,10,14,16H,7-9,11-13,15H2,1H3;1H/t16-;/m0./s1
InChIKeyLCEPSANKXOTKEK-NTISSMGPSA-N
MW487.93 g/mol
LogP4.49
Rot. Bonds4

About (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 118562414) has the molecular formula C23H26ClF4N3O2 and a molecular weight of 487.93 g/mol. Its IUPAC name is (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

Compound Name(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
PubChem CID118562414
Molecular FormulaC23H26ClF4N3O2
Molecular Weight487.93 g/mol
Exact Mass487.16
IUPAC Name(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESC[C@@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2cnccc2C(F)(F)F)C1=O.Cl
InChIInChI=1S/C23H25F4N3O2.ClH/c1-16-21(31)30(20-14-28-10-6-18(20)23(25,26)27)15-22(32-16)8-12-29(13-9-22)11-7-17-4-2-3-5-19(17)24;/h2-6,10,14,16H,7-9,11-13,15H2,1H3;1H/t16-;/m0./s1
InChIKeyLCEPSANKXOTKEK-NTISSMGPSA-N
XLogP4.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The IUPAC name of (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 118562414) is (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.
What is the SMILES notation for (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The canonical SMILES for (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is C[C@@H]1OC2(CCN(CCc3ccccc3F)CC2)CN(c2cnccc2C(F)(F)F)C1=O.Cl.
What is the InChIKey of (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The InChIKey is LCEPSANKXOTKEK-NTISSMGPSA-N. The full InChI is InChI=1S/C23H25F4N3O2.ClH/c1-16-21(31)30(20-14-28-10-6-18(20)23(25,26)27)15-22(32-16)8-12-29(13-9-22)11-7-17-4-2-3-5-19(17)24;/h2-6,10,14,16H,7-9,11-13,15H2,1H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 487.93 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 118562414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).