[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C20H20F4N4O2 — CID 138699437

IUPAC[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCC1CN(C(=O)N2CCN(c3ccc(F)cn3)CC2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F4N4O2/c1-13-12-28(16-4-2-14(20(22,23)24)10-17(16)30-13)19(29)27-8-6-26(7-9-27)18-5-3-15(21)11-25-18/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyIGCJKVVRDNMMFU-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.77
Rot. Bonds1

About [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 138699437) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID138699437
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCC1CN(C(=O)N2CCN(c3ccc(F)cn3)CC2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F4N4O2/c1-13-12-28(16-4-2-14(20(22,23)24)10-17(16)30-13)19(29)27-8-6-26(7-9-27)18-5-3-15(21)11-25-18/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyIGCJKVVRDNMMFU-UHFFFAOYSA-N
XLogP3.77
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
CID 138460474
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138460311
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
3-[6-[4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 71120832
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 138699437) is [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CC1CN(C(=O)N2CCN(c3ccc(F)cn3)CC2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is IGCJKVVRDNMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-13-12-28(16-4-2-14(20(22,23)24)10-17(16)30-13)19(29)27-8-6-26(7-9-27)18-5-3-15(21)11-25-18/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 424.40 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-[2-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 138699437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).