4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H19F3N6O2 — CID 164627593

IUPAC4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCCN3C)n1)C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-12(20(21,22)23)29-11-24-27-18(29)14-6-4-8-16(25-14)26-19(30)13-5-3-7-15-17(13)31-10-9-28(15)2/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,30)/t12-/m0/s1
InChIKeyNCQUIDLJDDHLGM-LBPRGKRZSA-N
MW432.41 g/mol
LogP3.54
Rot. Bonds4

About 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 164627593) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID164627593
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCCN3C)n1)C(F)(F)F
InChIInChI=1S/C20H19F3N6O2/c1-12(20(21,22)23)29-11-24-27-18(29)14-6-4-8-16(25-14)26-19(30)13-5-3-7-15-17(13)31-10-9-28(15)2/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,30)/t12-/m0/s1
InChIKeyNCQUIDLJDDHLGM-LBPRGKRZSA-N
XLogP3.54
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 164627593) is 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCCN3C)n1)C(F)(F)F.
What is the InChIKey of 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is NCQUIDLJDDHLGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-12(20(21,22)23)29-11-24-27-18(29)14-6-4-8-16(25-14)26-19(30)13-5-3-7-15-17(13)31-10-9-28(15)2/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,30)/t12-/m0/s1.
What are the key properties of 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 164627593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).