3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one

C18H19F3N2O3 — CID 161265511

IUPAC3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
SMILESO=C1CCC(CNc2ccc(C3=NCC(=O)OC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)14-7-12(16-10-26-17(25)9-23-16)3-6-15(14)22-8-11-1-4-13(24)5-2-11/h3,6-7,11,22H,1-2,4-5,8-10H2
InChIKeyVDCWLECMXLZRNO-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.22
Rot. Bonds4

About 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one

3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one (PubChem CID 161265511) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one.

Molecular Properties

Compound Name3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
PubChem CID161265511
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
SMILESO=C1CCC(CNc2ccc(C3=NCC(=O)OC3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)14-7-12(16-10-26-17(25)9-23-16)3-6-15(14)22-8-11-1-4-13(24)5-2-11/h3,6-7,11,22H,1-2,4-5,8-10H2
InChIKeyVDCWLECMXLZRNO-UHFFFAOYSA-N
XLogP3.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161132250
5-[4-[[(2S)-oxetan-2-yl]methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 151530364
5-[4-(2-methoxypropylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462712
5-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463024
N-(cyclohexylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404787
N-(cycloheptylmethyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53404785
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
5-[4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137475191
N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 55209485
5-[3-[[4-(hydroxymethyl)cyclohexyl]methylamino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761045
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The IUPAC name of 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one (CID 161265511) is 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one.
What is the SMILES notation for 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The canonical SMILES for 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one is O=C1CCC(CNc2ccc(C3=NCC(=O)OC3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
The InChIKey is VDCWLECMXLZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c19-18(20,21)14-7-12(16-10-26-17(25)9-23-16)3-6-15(14)22-8-11-1-4-13(24)5-2-11/h3,6-7,11,22H,1-2,4-5,8-10H2.
What are the key properties of 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one?
3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one has a molecular weight of 368.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-oxocyclohexyl)methylamino]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one is sourced from PubChem (CID 161265511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).