difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C22H23F8N3O2 — CID 178041800

IUPACdifluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1.FCF
InChIInChI=1S/C21H21F6N3O2.CH2F2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18;2-1-3/h7-11,17H,3-6H2,1-2H3,(H,28,30,31);1H2
InChIKeyDAPQMPPIDDPRPD-UHFFFAOYSA-N
MW513.43 g/mol
LogP7.89
Rot. Bonds6

About difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041800) has the molecular formula C22H23F8N3O2 and a molecular weight of 513.43 g/mol. Its IUPAC name is difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Namedifluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178041800
Molecular FormulaC22H23F8N3O2
Molecular Weight513.43 g/mol
Exact Mass513.17
IUPAC Namedifluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1.FCF
InChIInChI=1S/C21H21F6N3O2.CH2F2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18;2-1-3/h7-11,17H,3-6H2,1-2H3,(H,28,30,31);1H2
InChIKeyDAPQMPPIDDPRPD-UHFFFAOYSA-N
XLogP7.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041800) is difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is CCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1.FCF.
What is the InChIKey of difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is DAPQMPPIDDPRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O2.CH2F2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18;2-1-3/h7-11,17H,3-6H2,1-2H3,(H,28,30,31);1H2.
What are the key properties of difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 513.43 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).