N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C22H24F3N3O2 — CID 46882789

IUPACN-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O2/c1-2-29-20-13-15(7-8-17(20)22(23,24)25)14-28-11-9-16(10-12-28)26-21-27-18-5-3-4-6-19(18)30-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,26,27)
InChIKeyJQIVPOOMUFGMRU-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.32
Rot. Bonds6

About N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 46882789) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID46882789
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC NameN-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O2/c1-2-29-20-13-15(7-8-17(20)22(23,24)25)14-28-11-9-16(10-12-28)26-21-27-18-5-3-4-6-19(18)30-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,26,27)
InChIKeyJQIVPOOMUFGMRU-UHFFFAOYSA-N
XLogP5.32
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 46882789) is N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F.
What is the InChIKey of N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is JQIVPOOMUFGMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-2-29-20-13-15(7-8-17(20)22(23,24)25)14-28-11-9-16(10-12-28)26-21-27-18-5-3-4-6-19(18)30-21/h3-8,13,16H,2,9-12,14H2,1H3,(H,26,27).
What are the key properties of N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 419.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-ethoxy-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46882789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).