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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Related Compounds

2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
CID 167300444
2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine
CID 167300100
1-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3,4-dihydroquinolin-2-one
CID 167300242
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
1-methyl-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]indazol-5-amine
CID 167300671
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2,3-dihydroisoindol-1-one
CID 167300425
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105
7-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 167300326
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119869141

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).