5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide

C26H27F3N4O4 — CID 177382682

IUPAC5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(=O)Nc3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C26H27F3N4O4/c1-15-4-5-17(11-22(15)31-25(35)23-10-16(2)37-32-23)24(34)30-19-12-18(26(27,28)29)13-21(14-19)36-20-6-8-33(3)9-7-20/h4-5,10-14,20H,6-9H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCCGWIMNLCHMKHP-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.29
Rot. Bonds6

About 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 177382682) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID177382682
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(=O)Nc3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIInChI=1S/C26H27F3N4O4/c1-15-4-5-17(11-22(15)31-25(35)23-10-16(2)37-32-23)24(34)30-19-12-18(26(27,28)29)13-21(14-19)36-20-6-8-33(3)9-7-20/h4-5,10-14,20H,6-9H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCCGWIMNLCHMKHP-UHFFFAOYSA-N
XLogP5.29
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide (CID 177382682) is 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1.
What is the InChIKey of 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is CCGWIMNLCHMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-15-4-5-17(11-22(15)31-25(35)23-10-16(2)37-32-23)24(34)30-19-12-18(26(27,28)29)13-21(14-19)36-20-6-8-33(3)9-7-20/h4-5,10-14,20H,6-9H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-methyl-5-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177382682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).