3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide

C19H32F3N3O5 — CID 166229776

IUPAC3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
SMILESCC1(CCCCNC(=O)N2CCCC(C(=O)N(CCO)CC(F)(F)F)C2)OCCO1
InChIInChI=1S/C19H32F3N3O5/c1-18(29-11-12-30-18)6-2-3-7-23-17(28)24-8-4-5-15(13-24)16(27)25(9-10-26)14-19(20,21)22/h15,26H,2-14H2,1H3,(H,23,28)
InChIKeyTVSFOXVNKJIDKQ-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.72
Rot. Bonds9

About 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide

3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide (PubChem CID 166229776) has the molecular formula C19H32F3N3O5 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
PubChem CID166229776
Molecular FormulaC19H32F3N3O5
Molecular Weight439.48 g/mol
Exact Mass439.23
IUPAC Name3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
SMILESCC1(CCCCNC(=O)N2CCCC(C(=O)N(CCO)CC(F)(F)F)C2)OCCO1
InChIInChI=1S/C19H32F3N3O5/c1-18(29-11-12-30-18)6-2-3-7-23-17(28)24-8-4-5-15(13-24)16(27)25(9-10-26)14-19(20,21)22/h15,26H,2-14H2,1H3,(H,23,28)
InChIKeyTVSFOXVNKJIDKQ-UHFFFAOYSA-N
XLogP1.72
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-hydroxyethyl)-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
CID 103750590
(3S)-1-N-decyl-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 70998444
3-N,3-N-bis(2-hydroxyethyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 61233623
1-(cyclopropanecarbonyl)-N,N-bis(2-hydroxyethyl)piperidine-3-carboxamide
CID 61233609
N-[2-(dimethylamino)-2-oxoethyl]-1-propanoyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 87025475
(3R)-1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]piperidine-3-carboxylic acid
CID 106039371
2-[3-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]acetic acid;hydrochloride
CID 119923251
(3R)-1-[(1R,2R)-2-aminocyclopentanecarbonyl]-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 129434566
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107482291
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
2-[3-[propyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119923258
N-ethyl-1-[(2R,3S)-2-methylmorpholine-3-carbonyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 120935510

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide (CID 166229776) is 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide is CC1(CCCCNC(=O)N2CCCC(C(=O)N(CCO)CC(F)(F)F)C2)OCCO1.
What is the InChIKey of 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide?
The InChIKey is TVSFOXVNKJIDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N3O5/c1-18(29-11-12-30-18)6-2-3-7-23-17(28)24-8-4-5-15(13-24)16(27)25(9-10-26)14-19(20,21)22/h15,26H,2-14H2,1H3,(H,23,28).
What are the key properties of 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide?
3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide has a molecular weight of 439.48 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-hydroxyethyl)-1-N-[4-(2-methyl-1,3-dioxolan-2-yl)butyl]-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 166229776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).