N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

C21H30F3N3O3 — CID 5017924

IUPACN'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESCOCCN(C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1)C1CCN(C)CC1
InChIInChI=1S/C21H30F3N3O3/c1-26-10-8-18(9-11-26)27(12-13-30-2)20(29)7-6-19(28)25-15-16-4-3-5-17(14-16)21(22,23)24/h3-5,14,18H,6-13,15H2,1-2H3,(H,25,28)
InChIKeyLHFLKNYKFNEODJ-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.67
Rot. Bonds9

About N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (PubChem CID 5017924) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
PubChem CID5017924
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC NameN'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESCOCCN(C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1)C1CCN(C)CC1
InChIInChI=1S/C21H30F3N3O3/c1-26-10-8-18(9-11-26)27(12-13-30-2)20(29)7-6-19(28)25-15-16-4-3-5-17(14-16)21(22,23)24/h3-5,14,18H,6-13,15H2,1-2H3,(H,25,28)
InChIKeyLHFLKNYKFNEODJ-UHFFFAOYSA-N
XLogP2.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115592418
3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 25461302
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42191490
4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 25070122
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
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56551338
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42525374
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The IUPAC name of N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (CID 5017924) is N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.
What is the SMILES notation for N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The canonical SMILES for N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is COCCN(C(=O)CCC(=O)NCc1cccc(C(F)(F)F)c1)C1CCN(C)CC1.
What is the InChIKey of N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The InChIKey is LHFLKNYKFNEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-26-10-8-18(9-11-26)27(12-13-30-2)20(29)7-6-19(28)25-15-16-4-3-5-17(14-16)21(22,23)24/h3-5,14,18H,6-13,15H2,1-2H3,(H,25,28).
What are the key properties of N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide has a molecular weight of 429.48 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyethyl)-N'-(1-methylpiperidin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is sourced from PubChem (CID 5017924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).