3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C20H26F6N2O — CID 42191490

IUPAC3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1CCN(CCCC(F)(F)F)CC1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O/c21-19(22,23)9-2-10-28-11-7-15(8-12-28)5-6-18(29)27-14-16-3-1-4-17(13-16)20(24,25)26/h1,3-4,13,15H,2,5-12,14H2,(H,27,29)
InChIKeyIRFJASZSEJMERD-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.16
Rot. Bonds8

About 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 42191490) has the molecular formula C20H26F6N2O and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID42191490
Molecular FormulaC20H26F6N2O
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Name3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCC1CCN(CCCC(F)(F)F)CC1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O/c21-19(22,23)9-2-10-28-11-7-15(8-12-28)5-6-18(29)27-14-16-3-1-4-17(13-16)20(24,25)26/h1,3-4,13,15H,2,5-12,14H2,(H,27,29)
InChIKeyIRFJASZSEJMERD-UHFFFAOYSA-N
XLogP5.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42525374
3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 25461302
3-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42240852
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
4-[(4-benzylpiperidin-1-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42850871
N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]cyclopentanecarboxamide
CID 46450428
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 18105827
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]butanamide;cyclopropane
CID 142976866
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 42191490) is 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCC1CCN(CCCC(F)(F)F)CC1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is IRFJASZSEJMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O/c21-19(22,23)9-2-10-28-11-7-15(8-12-28)5-6-18(29)27-14-16-3-1-4-17(13-16)20(24,25)26/h1,3-4,13,15H,2,5-12,14H2,(H,27,29).
What are the key properties of 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 424.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 42191490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).