2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide

C16H12Cl2F4N4O3 — CID 56985703

IUPAC2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
SMILESC[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(NC(=O)CCl)c2NC1=O
InChIInChI=1S/C16H12Cl2F4N4O3/c1-5-15(28)24-11-7(29-5)3-6(19)9(13(11)23-8(27)4-17)12-10(18)14(16(20,21)22)26(2)25-12/h3,5H,4H2,1-2H3,(H,23,27)(H,24,28)/t5-/m1/s1
InChIKeyYKIBCUQNGHUVDD-RXMQYKEDSA-N
MW455.20 g/mol
LogP3.80
Rot. Bonds3

About 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide

2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide (PubChem CID 56985703) has the molecular formula C16H12Cl2F4N4O3 and a molecular weight of 455.20 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
PubChem CID56985703
Molecular FormulaC16H12Cl2F4N4O3
Molecular Weight455.20 g/mol
Exact Mass454.02
IUPAC Name2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
SMILESC[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(NC(=O)CCl)c2NC1=O
InChIInChI=1S/C16H12Cl2F4N4O3/c1-5-15(28)24-11-7(29-5)3-6(19)9(13(11)23-8(27)4-17)12-10(18)14(16(20,21)22)26(2)25-12/h3,5H,4H2,1-2H3,(H,23,27)(H,24,28)/t5-/m1/s1
InChIKeyYKIBCUQNGHUVDD-RXMQYKEDSA-N
XLogP3.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.20
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
CID 12993821
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
CID 15544300
4-chloro-3-(8 chloro-6-fluoro-2-methyl-2H-1,4-benzoxazine-3-one-5-yl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 18519629
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
6-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-7-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436768
4-Chloro-3-[7-fluoro-5-(2-chloropropionylamino)-2H-1,4-benzoxazine-3(4H)-on-6yl]-1-methyl-5-difluoromethoxy-1H-pyrazole
CID 23502528
5-(2-Chloroacetylamino)-6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-fluoro-2H-1,4-benzoxazine-3(4H)-one
CID 23502530
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502531
5-(2-Bromoisobutyrylamino)-6-[4chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-7-fluoro-2H-1,4benzoxazine-3(4H)-one
CID 23502532
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-5-nitro-4H-1,4-benzoxazin-3-one
CID 23502534
5-Amino-7-fluoro-6-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2H-1,4-benzoxazine-3(4H)-one
CID 23502536
5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide (CID 56985703) is 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide is C[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)c(NC(=O)CCl)c2NC1=O.
What is the InChIKey of 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The InChIKey is YKIBCUQNGHUVDD-RXMQYKEDSA-N. The full InChI is InChI=1S/C16H12Cl2F4N4O3/c1-5-15(28)24-11-7(29-5)3-6(19)9(13(11)23-8(27)4-17)12-10(18)14(16(20,21)22)26(2)25-12/h3,5H,4H2,1-2H3,(H,23,27)(H,24,28)/t5-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide has a molecular weight of 455.20 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide is sourced from PubChem (CID 56985703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).