3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one

C23H27F3N4O2 — CID 167300693

IUPAC3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
SMILESCNCCCn1c(=O)oc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21
InChIInChI=1S/C23H27F3N4O2/c1-27-11-2-12-30-20-15-18(5-8-21(20)32-22(30)31)28-17-3-6-19(7-4-17)29-13-9-16(10-14-29)23(24,25)26/h3-8,15-16,27-28H,2,9-14H2,1H3
InChIKeyKKKLLBTZXXZXCT-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.73
Rot. Bonds7

About 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one

3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one (PubChem CID 167300693) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
PubChem CID167300693
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one
SMILESCNCCCn1c(=O)oc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21
InChIInChI=1S/C23H27F3N4O2/c1-27-11-2-12-30-20-15-18(5-8-21(20)32-22(30)31)28-17-3-6-19(7-4-17)29-13-9-16(10-14-29)23(24,25)26/h3-8,15-16,27-28H,2,9-14H2,1H3
InChIKeyKKKLLBTZXXZXCT-UHFFFAOYSA-N
XLogP4.73
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one (CID 167300693) is 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one is CNCCCn1c(=O)oc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc21.
What is the InChIKey of 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one?
The InChIKey is KKKLLBTZXXZXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-27-11-2-12-30-20-15-18(5-8-21(20)32-22(30)31)28-17-3-6-19(7-4-17)29-13-9-16(10-14-29)23(24,25)26/h3-8,15-16,27-28H,2,9-14H2,1H3.
What are the key properties of 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one?
3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one has a molecular weight of 448.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 167300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).