2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride

C16H19Cl2F3N2O2 — CID 154901494

IUPAC2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1COC2(CCNCC2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H18ClF3N2O2.ClH/c17-13-2-1-10(16(18,19)20)7-12(13)14(23)22-11-8-15(24-9-11)3-5-21-6-4-15;/h1-2,7,11,21H,3-6,8-9H2,(H,22,23);1H
InChIKeyWCEKZVJXHGDTTJ-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.42
Rot. Bonds2

About 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride

2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 154901494) has the molecular formula C16H19Cl2F3N2O2 and a molecular weight of 399.24 g/mol. Its IUPAC name is 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID154901494
Molecular FormulaC16H19Cl2F3N2O2
Molecular Weight399.24 g/mol
Exact Mass398.08
IUPAC Name2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC1COC2(CCNCC2)C1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H18ClF3N2O2.ClH/c17-13-2-1-10(16(18,19)20)7-12(13)14(23)22-11-8-15(24-9-11)3-5-21-6-4-15;/h1-2,7,11,21H,3-6,8-9H2,(H,22,23);1H
InChIKeyWCEKZVJXHGDTTJ-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride (CID 154901494) is 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC1COC2(CCNCC2)C1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is WCEKZVJXHGDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O2.ClH/c17-13-2-1-10(16(18,19)20)7-12(13)14(23)22-11-8-15(24-9-11)3-5-21-6-4-15;/h1-2,7,11,21H,3-6,8-9H2,(H,22,23);1H.
What are the key properties of 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride?
2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 399.24 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 154901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).