3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C21H27F3N2O3 — CID 45178021

IUPAC3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1CCN(C(=O)C2CCCO2)CC1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)17-4-1-3-16(13-17)14-25-19(27)7-6-15-8-10-26(11-9-15)20(28)18-5-2-12-29-18/h1,3-4,13,15,18H,2,5-12,14H2,(H,25,27)
InChIKeyLQEKZHPNDHTXNM-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.52
Rot. Bonds6

About 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 45178021) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID45178021
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1CCN(C(=O)C2CCCO2)CC1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)17-4-1-3-16(13-17)14-25-19(27)7-6-15-8-10-26(11-9-15)20(28)18-5-2-12-29-18/h1,3-4,13,15,18H,2,5-12,14H2,(H,25,27)
InChIKeyLQEKZHPNDHTXNM-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 45178021) is 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCC1CCN(C(=O)C2CCCO2)CC1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is LQEKZHPNDHTXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c22-21(23,24)17-4-1-3-16(13-17)14-25-19(27)7-6-15-8-10-26(11-9-15)20(28)18-5-2-12-29-18/h1,3-4,13,15,18H,2,5-12,14H2,(H,25,27).
What are the key properties of 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 412.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 45178021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).