[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H17ClF3N3O5 — CID 42923536

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17ClF3N3O5/c1-11(19(30)26-18-13(21)8-12(9-25-18)20(22,23)24)32-17(29)6-7-27-14-4-2-3-5-15(14)31-10-16(27)28/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,30)
InChIKeyMEORYIXHWNTNAH-UHFFFAOYSA-N
MW471.82 g/mol
LogP3.44
Rot. Bonds6

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 42923536) has the molecular formula C20H17ClF3N3O5 and a molecular weight of 471.82 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID42923536
Molecular FormulaC20H17ClF3N3O5
Molecular Weight471.82 g/mol
Exact Mass471.08
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17ClF3N3O5/c1-11(19(30)26-18-13(21)8-12(9-25-18)20(22,23)24)32-17(29)6-7-27-14-4-2-3-5-15(14)31-10-16(27)28/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,30)
InChIKeyMEORYIXHWNTNAH-UHFFFAOYSA-N
XLogP3.44
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55404315
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 42923481
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383337
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3550366

Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 42923536) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(OC(=O)CCN1C(=O)COc2ccccc21)C(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is MEORYIXHWNTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O5/c1-11(19(30)26-18-13(21)8-12(9-25-18)20(22,23)24)32-17(29)6-7-27-14-4-2-3-5-15(14)31-10-16(27)28/h2-5,8-9,11H,6-7,10H2,1H3,(H,25,26,30).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 471.82 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 42923536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).