(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H13F3N4O3 — CID 8023719

IUPAC(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc2O1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)12-5-6-21(20-12)8-13(23)22-7-11(14(19)24)25-10-4-2-1-3-9(10)22/h1-6,11H,7-8H2,(H2,19,24)/t11-/m0/s1
InChIKeyRNCFIGVSTRGMCK-NSHDSACASA-N
MW354.29 g/mol
LogP1.18
Rot. Bonds3

About (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8023719) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8023719
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc2O1
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)12-5-6-21(20-12)8-13(23)22-7-11(14(19)24)25-10-4-2-1-3-9(10)22/h1-6,11H,7-8H2,(H2,19,24)/t11-/m0/s1
InChIKeyRNCFIGVSTRGMCK-NSHDSACASA-N
XLogP1.18
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8023719) is (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RNCFIGVSTRGMCK-NSHDSACASA-N. The full InChI is InChI=1S/C15H13F3N4O3/c16-15(17,18)12-5-6-21(20-12)8-13(23)22-7-11(14(19)24)25-10-4-2-1-3-9(10)22/h1-6,11H,7-8H2,(H2,19,24)/t11-/m0/s1.
What are the key properties of (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 354.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8023719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).