N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide

C21H27F3N4O2 — CID 25309722

IUPACN-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
SMILESCc1nonc1CC(=O)N(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H27F3N4O2/c1-15-19(26-30-25-15)12-20(29)27(2)13-17-6-4-9-28(14-17)10-8-16-5-3-7-18(11-16)21(22,23)24/h3,5,7,11,17H,4,6,8-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyJLEHXDYLJZJCPS-QGZVFWFLSA-N
MW424.47 g/mol
LogP3.35
Rot. Bonds7

About N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide

N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide (PubChem CID 25309722) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
PubChem CID25309722
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC NameN-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
SMILESCc1nonc1CC(=O)N(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H27F3N4O2/c1-15-19(26-30-25-15)12-20(29)27(2)13-17-6-4-9-28(14-17)10-8-16-5-3-7-18(11-16)21(22,23)24/h3,5,7,11,17H,4,6,8-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyJLEHXDYLJZJCPS-QGZVFWFLSA-N
XLogP3.35
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide (CID 25309722) is N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide is Cc1nonc1CC(=O)N(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide?
The InChIKey is JLEHXDYLJZJCPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-15-19(26-30-25-15)12-20(29)27(2)13-17-6-4-9-28(14-17)10-8-16-5-3-7-18(11-16)21(22,23)24/h3,5,7,11,17H,4,6,8-10,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide?
N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide has a molecular weight of 424.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 25309722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).