N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide

C29H37F9N4O2 — CID 138615383

IUPACN-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
SMILESC/C=C(\C=C(/C=C/C(F)(F)F)C(F)(F)F)c1nc(C(F)(F)F)c(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)o1
InChIInChI=1S/C29H37F9N4O2/c1-3-20(16-22(28(33,34)35)7-10-27(30,31)32)26-40-24(29(36,37)38)23(44-26)18-42-14-8-21(9-15-42)25(43)39-11-5-13-41-12-4-6-19(2)17-41/h3,7,10,16,19,21H,4-6,8-9,11-15,17-18H2,1-2H3,(H,39,43)/b10-7+,20-3+,22-16+
InChIKeyWLUFQBBWIXIUGF-UAIHJJPPSA-N
MW644.62 g/mol
LogP7.15
Rot. Bonds10

About N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide

N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 138615383) has the molecular formula C29H37F9N4O2 and a molecular weight of 644.62 g/mol. Its IUPAC name is N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID138615383
Molecular FormulaC29H37F9N4O2
Molecular Weight644.62 g/mol
Exact Mass644.28
IUPAC NameN-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide
SMILESC/C=C(\C=C(/C=C/C(F)(F)F)C(F)(F)F)c1nc(C(F)(F)F)c(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)o1
InChIInChI=1S/C29H37F9N4O2/c1-3-20(16-22(28(33,34)35)7-10-27(30,31)32)26-40-24(29(36,37)38)23(44-26)18-42-14-8-21(9-15-42)25(43)39-11-5-13-41-12-4-6-19(2)17-41/h3,7,10,16,19,21H,4-6,8-9,11-15,17-18H2,1-2H3,(H,39,43)/b10-7+,20-3+,22-16+
InChIKeyWLUFQBBWIXIUGF-UAIHJJPPSA-N
XLogP7.15
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide (CID 138615383) is N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide is C/C=C(\C=C(/C=C/C(F)(F)F)C(F)(F)F)c1nc(C(F)(F)F)c(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)o1.
What is the InChIKey of N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is WLUFQBBWIXIUGF-UAIHJJPPSA-N. The full InChI is InChI=1S/C29H37F9N4O2/c1-3-20(16-22(28(33,34)35)7-10-27(30,31)32)26-40-24(29(36,37)38)23(44-26)18-42-14-8-21(9-15-42)25(43)39-11-5-13-41-12-4-6-19(2)17-41/h3,7,10,16,19,21H,4-6,8-9,11-15,17-18H2,1-2H3,(H,39,43)/b10-7+,20-3+,22-16+.
What are the key properties of N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide?
N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 644.62 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylpiperidin-1-yl)propyl]-1-[[4-(trifluoromethyl)-2-[(2E,4E,6E)-8,8,8-trifluoro-5-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1,3-oxazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 138615383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).