N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C20H16F6N2O3 — CID 56559614

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O3/c21-19(22,23)12-9-13(20(24,25)26)11-14(10-12)27-17(29)5-6-18(30)28-7-8-31-16-4-2-1-3-15(16)28/h1-4,9-11H,5-8H2,(H,27,29)
InChIKeyBQBVKFINKRTDPD-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.87
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 56559614) has the molecular formula C20H16F6N2O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID56559614
Molecular FormulaC20H16F6N2O3
Molecular Weight446.35 g/mol
Exact Mass446.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O3/c21-19(22,23)12-9-13(20(24,25)26)11-14(10-12)27-17(29)5-6-18(30)28-7-8-31-16-4-2-1-3-15(16)28/h1-4,9-11H,5-8H2,(H,27,29)
InChIKeyBQBVKFINKRTDPD-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 56582738
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]butanamide
CID 56562616
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-4-oxobutanamide
CID 56583090
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56567411
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 56559614) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCOc2ccccc21)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is BQBVKFINKRTDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O3/c21-19(22,23)12-9-13(20(24,25)26)11-14(10-12)27-17(29)5-6-18(30)28-7-8-31-16-4-2-1-3-15(16)28/h1-4,9-11H,5-8H2,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 446.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56559614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).