N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide

C21H19F3N8O4 — CID 178027965

IUPACN-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1ncnn1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C21H19F3N8O4/c1-9(17-28-8-29-32(17)14-7-26-13(6-27-14)16(25)33)30-18(34)11-4-10(21(22,23)24)5-12-15(11)31-19(35)36-20(12,2)3/h4-9H,1-3H3,(H2,25,33)(H,30,34)(H,31,35)/t9-/m0/s1
InChIKeyXCGSYFACVUBRJB-VIFPVBQESA-N
MW504.43 g/mol
LogP2.46
Rot. Bonds5

About N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide

N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide (PubChem CID 178027965) has the molecular formula C21H19F3N8O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
PubChem CID178027965
Molecular FormulaC21H19F3N8O4
Molecular Weight504.43 g/mol
Exact Mass504.15
IUPAC NameN-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1ncnn1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C21H19F3N8O4/c1-9(17-28-8-29-32(17)14-7-26-13(6-27-14)16(25)33)30-18(34)11-4-10(21(22,23)24)5-12-15(11)31-19(35)36-20(12,2)3/h4-9H,1-3H3,(H2,25,33)(H,30,34)(H,31,35)/t9-/m0/s1
InChIKeyXCGSYFACVUBRJB-VIFPVBQESA-N
XLogP2.46
TPSA167.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide with MolForge

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Related Compounds

6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216
6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
CID 166568038
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane
CID 161132358
5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604256
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The IUPAC name of N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide (CID 178027965) is N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1NC(=O)OC2(C)C)c1ncnn1-c1cnc(C(N)=O)cn1.
What is the InChIKey of N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
The InChIKey is XCGSYFACVUBRJB-VIFPVBQESA-N. The full InChI is InChI=1S/C21H19F3N8O4/c1-9(17-28-8-29-32(17)14-7-26-13(6-27-14)16(25)33)30-18(34)11-4-10(21(22,23)24)5-12-15(11)31-19(35)36-20(12,2)3/h4-9H,1-3H3,(H2,25,33)(H,30,34)(H,31,35)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide?
N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide is sourced from PubChem (CID 178027965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).