N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C22H21ClF3N3O4 — CID 25337539

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N3O4/c23-16-6-5-14(11-15(16)22(24,25)26)27-20(30)13-29-12-19(21(31)28-7-9-32-10-8-28)33-18-4-2-1-3-17(18)29/h1-6,11,19H,7-10,12-13H2,(H,27,30)/t19-/m0/s1
InChIKeyVCNKKUIILSXGBG-IBGZPJMESA-N
MW483.87 g/mol
LogP3.42
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 25337539) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID25337539
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N3O4/c23-16-6-5-14(11-15(16)22(24,25)26)27-20(30)13-29-12-19(21(31)28-7-9-32-10-8-28)33-18-4-2-1-3-17(18)29/h1-6,11,19H,7-10,12-13H2,(H,27,30)/t19-/m0/s1
InChIKeyVCNKKUIILSXGBG-IBGZPJMESA-N
XLogP3.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
N-(2-chloro-4-fluorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 42889641
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343749
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25360324
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41182936
[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 41077395
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 25349166
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 25337539) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is VCNKKUIILSXGBG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c23-16-6-5-14(11-15(16)22(24,25)26)27-20(30)13-29-12-19(21(31)28-7-9-32-10-8-28)33-18-4-2-1-3-17(18)29/h1-6,11,19H,7-10,12-13H2,(H,27,30)/t19-/m0/s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 483.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 25337539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).