2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide

C20H22F6N4O3 — CID 3396916

IUPAC2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCNC(=O)c1coc(CN(CCC)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F6N4O3/c1-3-5-27-17(31)15-11-33-16(29-15)10-30(6-4-2)18(32)28-14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-9,11H,3-6,10H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNNEMROVFUORZKA-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.30
Rot. Bonds8

About 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide

2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide (PubChem CID 3396916) has the molecular formula C20H22F6N4O3 and a molecular weight of 480.41 g/mol. Its IUPAC name is 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
PubChem CID3396916
Molecular FormulaC20H22F6N4O3
Molecular Weight480.41 g/mol
Exact Mass480.16
IUPAC Name2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCNC(=O)c1coc(CN(CCC)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H22F6N4O3/c1-3-5-27-17(31)15-11-33-16(29-15)10-30(6-4-2)18(32)28-14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-9,11H,3-6,10H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNNEMROVFUORZKA-UHFFFAOYSA-N
XLogP5.30
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide (CID 3396916) is 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide is CCCNC(=O)c1coc(CN(CCC)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide?
The InChIKey is NNEMROVFUORZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O3/c1-3-5-27-17(31)15-11-33-16(29-15)10-30(6-4-2)18(32)28-14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-9,11H,3-6,10H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide?
2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3396916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).