N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide

C24H28F3N3O4 — CID 118325028

IUPACN-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)NC(CO)CO)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C24H28F3N3O4/c1-23(2)14-30(20-7-6-16(24(25,26)27)8-21(20)34-23)19-5-3-4-18(9-19)29-10-15(11-29)22(33)28-17(12-31)13-32/h3-9,15,17,31-32H,10-14H2,1-2H3,(H,28,33)
InChIKeyAAIDOKZYQCFBSY-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.92
Rot. Bonds6

About N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide

N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide (PubChem CID 118325028) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
PubChem CID118325028
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)NC(CO)CO)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C24H28F3N3O4/c1-23(2)14-30(20-7-6-16(24(25,26)27)8-21(20)34-23)19-5-3-4-18(9-19)29-10-15(11-29)22(33)28-17(12-31)13-32/h3-9,15,17,31-32H,10-14H2,1-2H3,(H,28,33)
InChIKeyAAIDOKZYQCFBSY-UHFFFAOYSA-N
XLogP2.92
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
CID 126645517
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645563
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118331380
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126644754
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 140776453
methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645186
sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
CID 126645249
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 123490895

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide (CID 118325028) is N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide is CC1(C)CN(c2cccc(N3CC(C(=O)NC(CO)CO)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is AAIDOKZYQCFBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-23(2)14-30(20-7-6-16(24(25,26)27)8-21(20)34-23)19-5-3-4-18(9-19)29-10-15(11-29)22(33)28-17(12-31)13-32/h3-9,15,17,31-32H,10-14H2,1-2H3,(H,28,33).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide?
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 118325028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).