(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H18F3N3O3 — CID 96997716

IUPAC(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2nc3cc(C(F)(F)F)ccc3o2)c2ccccc2O1
InChIInChI=1S/C20H18F3N3O3/c1-25(2)19(27)17-10-26(14-5-3-4-6-16(14)28-17)11-18-24-13-9-12(20(21,22)23)7-8-15(13)29-18/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyRLWVPHYSTHYTNA-QGZVFWFLSA-N
MW405.38 g/mol
LogP3.70
Rot. Bonds3

About (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 96997716) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID96997716
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CN(Cc2nc3cc(C(F)(F)F)ccc3o2)c2ccccc2O1
InChIInChI=1S/C20H18F3N3O3/c1-25(2)19(27)17-10-26(14-5-3-4-6-16(14)28-17)11-18-24-13-9-12(20(21,22)23)7-8-15(13)29-18/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyRLWVPHYSTHYTNA-QGZVFWFLSA-N
XLogP3.70
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 96997716) is (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(C)C(=O)[C@H]1CN(Cc2nc3cc(C(F)(F)F)ccc3o2)c2ccccc2O1.
What is the InChIKey of (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RLWVPHYSTHYTNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-25(2)19(27)17-10-26(14-5-3-4-6-16(14)28-17)11-18-24-13-9-12(20(21,22)23)7-8-15(13)29-18/h3-9,17H,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 96997716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).