[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium

C16H29F3N3O2+ — CID 163481423

IUPAC[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium
SMILESCCNC(=O)N1CCCC([NH3+])C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N3O2/c1-2-21-15(23)22-9-3-4-13(20)14(22)10-24-12-7-5-11(6-8-12)16(17,18)19/h11-14H,2-10,20H2,1H3,(H,21,23)/p+1
InChIKeyCEWAULRVRUSANS-UHFFFAOYSA-O
MW352.42 g/mol
LogP1.93
Rot. Bonds4

About [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium

[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium (PubChem CID 163481423) has the molecular formula C16H29F3N3O2+ and a molecular weight of 352.42 g/mol. Its IUPAC name is [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium.

Molecular Properties

Compound Name[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium
PubChem CID163481423
Molecular FormulaC16H29F3N3O2+
Molecular Weight352.42 g/mol
Exact Mass352.22
IUPAC Name[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium
SMILESCCNC(=O)N1CCCC([NH3+])C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H28F3N3O2/c1-2-21-15(23)22-9-3-4-13(20)14(22)10-24-12-7-5-11(6-8-12)16(17,18)19/h11-14H,2-10,20H2,1H3,(H,21,23)/p+1
InChIKeyCEWAULRVRUSANS-UHFFFAOYSA-O
XLogP1.93
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium?
The IUPAC name of [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium (CID 163481423) is [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium.
What is the SMILES notation for [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium?
The canonical SMILES for [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium is CCNC(=O)N1CCCC([NH3+])C1COC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium?
The InChIKey is CEWAULRVRUSANS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28F3N3O2/c1-2-21-15(23)22-9-3-4-13(20)14(22)10-24-12-7-5-11(6-8-12)16(17,18)19/h11-14H,2-10,20H2,1H3,(H,21,23)/p+1.
What are the key properties of [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium?
[1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium has a molecular weight of 352.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoyl)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidin-3-yl]azanium is sourced from PubChem (CID 163481423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).