N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

C23H23ClF4N2O4 — CID 176941435

IUPACN-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCC1Oc2c(cc(Cl)c(NC(=O)CC(C)(C)C)c2F)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H23ClF4N2O4/c1-12-21(32)30(11-13-5-7-14(8-6-13)34-23(26,27)28)16-9-15(24)19(18(25)20(16)33-12)29-17(31)10-22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,29,31)
InChIKeyXDVNORBHLCTDIR-UHFFFAOYSA-N
MW502.89 g/mol
LogP6.07
Rot. Bonds5

About N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (PubChem CID 176941435) has the molecular formula C23H23ClF4N2O4 and a molecular weight of 502.89 g/mol. Its IUPAC name is N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
PubChem CID176941435
Molecular FormulaC23H23ClF4N2O4
Molecular Weight502.89 g/mol
Exact Mass502.13
IUPAC NameN-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCC1Oc2c(cc(Cl)c(NC(=O)CC(C)(C)C)c2F)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H23ClF4N2O4/c1-12-21(32)30(11-13-5-7-14(8-6-13)34-23(26,27)28)16-9-15(24)19(18(25)20(16)33-12)29-17(31)10-22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,29,31)
InChIKeyXDVNORBHLCTDIR-UHFFFAOYSA-N
XLogP6.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide
CID 176941466
N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
CID 176941579
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
N-[8-fluoro-2,6-dimethyl-3-oxo-4-[(2,2,6,6-tetramethyloxan-4-yl)methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
CID 176941475
N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 176941612
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(1S,11S)-12-propan-2-yl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410372
tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 147993800
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
tert-butyl N-[(3R)-7-bromo-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874488
N-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-3,3-dimethylbutanamide
CID 66991059
N-(2,6-dichlorophenyl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 35162697

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (CID 176941435) is N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is CC1Oc2c(cc(Cl)c(NC(=O)CC(C)(C)C)c2F)N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The InChIKey is XDVNORBHLCTDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N2O4/c1-12-21(32)30(11-13-5-7-14(8-6-13)34-23(26,27)28)16-9-15(24)19(18(25)20(16)33-12)29-17(31)10-22(2,3)4/h5-9,12H,10-11H2,1-4H3,(H,29,31).
What are the key properties of N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 502.89 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-8-fluoro-2-methyl-3-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176941435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).